Device analisys system and method for deriving partial eletron density

Abstract

A device analysis system according to one embodiment of the present invention includes a control unit. The control unit simulates a device including an electrode and a channel. The control unit performs an analysis of the device. The control unit derives a partial electron density. The partial electron density includes at least one of the electrode electron density defined as the electron density of the electrode and the channel electron density defined as the electron density of the channel. The control unit derives a first potential through the input partial electron density. The control unit derives a second potential through the total electron density defined as the input partial electron density and the electron density of the device. The output partial electron density is derived through the first potential and the second potential.

Description

Technology Field

[0001] The present invention relates to a device analysis system and a method thereof, and more specifically, to a device analysis system and a method thereof in which a device is simulated and partial characteristics, non-equilibrium characteristics, and partial non-equilibrium characteristics of the device are analyzed. Background Technology

[0002] Electronic design automation (EDA) technologies, such as electronic computer-aided design (ECAD) and technology computer-aided design (TCAD), are provided as a type of device analysis system and method. EDA technology can derive device characteristics through first-principles methodologies without fabricating the device. Therefore, when EDA technology is introduced, device fabrication for verifying device characteristics is omitted, which can lower device design costs.

[0003] First-principles methodology is a simulation method that does not use experimental data or empirical models. Examples of device analysis methods applying first-principles methodology include density functional theory and non-equilibrium Green's function methodology.

[0004] Density functional theory is an analysis method based on variational calculus. Therefore, device analysis using density functional theory is highly reliable and is applied in many research fields. However, density functional theory has a limitation in that it can only be applied to systems in equilibrium and not to systems in non-equilibrium.

[0005] Non-equilibrium Green's function methodology is a device analysis method that can be applied to systems in a non-equilibrium state. However, since non-equilibrium Green's function methodology is not based on variational calculus, it has the disadvantage of low reliability.

[0006] Furthermore, as device sizes progressively decrease, quantum interactions may occur within the device. These quantum interactions can make device analysis more difficult. Therefore, it is necessary to introduce methodologies that isolate these interactions to analyze the partial characteristics of the entire device. The problem to be solved

[0007] The objective of the present invention is to provide a device analysis system and a method thereof, wherein a device is simulated and the partial characteristics, non-equilibrium characteristics, and partial non-equilibrium characteristics of the device are analyzed. means of solving the problem

[0008] A device analysis system according to one embodiment of the present invention may include a control unit. The control unit may simulate a device including an electrode portion and a channel. The control unit may perform an analysis of the device to derive a partial electron density. The partial electron density may include at least one of an electrode portion electron density and a channel electron density. The electrode portion electron density may be defined as the probability density of electrons distributed in the electrode portion. The channel electron density may be defined as the probability density of electrons distributed in the channel. The control unit may derive a first potential through the input partial electron density. The control unit may derive a second potential through the total electron density defined by the input partial electron density and the probability density of electrons distributed in the device. The control unit may derive an output partial electron density through the first potential and the second potential.

[0009] In one embodiment of the present invention, the control unit may derive the partial electron density through the output partial electron density when the difference between the input partial electron density and the output partial electron density is less than or equal to a predetermined convergence criterion. The control unit may substitute the output partial electron density into the input partial electron density when the difference between the input partial electron density and the output partial electron density exceeds a predetermined convergence criterion. The control unit may derive the first potential again through the input partial electron density. The control unit may derive the second potential again through the input partial electron density and the total electron density. The control unit may derive the output partial electron density again through the first potential and the second potential.

[0010] In one embodiment of the present invention, the first potential may be the effective potential in Density Functional Theory possessed by the input portion electron density. The second potential may be the value obtained by subtracting the Hartree potential possessed by the input portion electron density from the Hartree potential in Density Functional Theory possessed by the total electron density.

[0011] In one embodiment of the present invention, the electron density of the electrode portion may include a non-equilibrium electrode portion electron density. The non-equilibrium electrode portion electron density may be defined as the probability density of electrons distributed in the electrode portion when a voltage is applied to the device. The channel electron density may include a non-equilibrium channel electron density. The non-equilibrium channel electron density may be defined as the probability density of electrons distributed in the channel when a voltage is applied to the device.

[0012] In one embodiment of the present invention, when the difference between the input electron density and the output electron density is less than or equal to a predetermined convergence criterion, the output electron density may be the non-equilibrium channel electron density.

[0013] In one embodiment of the present invention, the control unit can derive channel polarization through the non-equilibrium channel electron density. The channel polarization can be defined as the polarization of electrons distributed in the channel.

[0014] In one embodiment of the present invention, the control unit can derive the electrode electron displacement through the non-equilibrium electrode electron density. The electrode electron displacement can be defined as the electron displacement of electrons distributed in the electrode.

[0015] In one embodiment of the present invention, the electrode portion may include a first electrode having a finite first thickness and a second electrode having a finite second thickness. The channel may be disposed between the first electrode and the second electrode. The control portion may derive the channel dielectric constant through Multi-Space Constrained-Search Density Functional Theory. The channel dielectric constant may be defined as the dielectric constant of the channel.

[0016] In one embodiment of the present invention, the electrode portion may include a first electrode having a finite first thickness and a second electrode having a finite second thickness. The channel may be disposed between the first electrode and the second electrode. The control portion may derive the total capacitance of the device, the geometric capacitance of the device, and the quantum capacitance of the device through Multi-Space Constrained-Search Density Functional Theory.

[0017] In one embodiment of the present invention, when a voltage is applied to the device, the change in enthalpy of the channel may be defined as the change in non-equilibrium channel enthalpy. When a voltage is applied to the device, the interaction between the electrode portion and the channel may be defined as the non-equilibrium electrode-channel interaction. The control unit may derive a non-equilibrium adsorption energy defined as the sum of the change in non-equilibrium channel enthalpy and the non-equilibrium electrode-channel interaction.

[0018] In one embodiment of the present invention, the control unit can derive channel polarization through the non-equilibrium channel electron density. The channel polarization can be defined as the polarization of electrons distributed in the channel. The control unit can derive the change in non-equilibrium channel enthalpy through the channel polarization.

[0019] In one embodiment of the present invention, the control unit can derive the total non-equilibrium energy and the non-equilibrium electrode energy through Multi-Space Constrained-Search Density Functional Theory. The total non-equilibrium energy can be defined as the total energy of the device when a voltage is applied to the device. The non-equilibrium electrode energy can be defined as the total energy of the electrode when a voltage is applied to the device. The control unit can derive the non-equilibrium electrode-channel interaction through the total non-equilibrium energy and the non-equilibrium electrode energy.

[0020] A device analysis method according to one embodiment of the present invention may include a separation analysis step. In the separation analysis step, a device including an electrode portion and a channel may be simulated. In the separation analysis step, an analysis of the device may be performed to derive a partial electron density. The partial electron density may include at least one of an electrode portion electron density and a channel electron density. The electrode portion electron density may be defined as the probability density of electrons distributed in the electrode portion. The channel electron density may be defined as the probability density of electrons distributed in the channel. The separation analysis step may include a first potential derivation step, a second potential derivation step, and a partial electron density output step. In the first potential derivation step, a first potential may be derived through the input partial electron density. In the second potential derivation step, a second potential may be derived through the input partial electron density and the total electron density. The total electron density may be defined as the probability density of electrons distributed in the device. In the above partial electron density output step, the output partial electron density can be derived through the first potential and the second potential.

[0021] In one embodiment of the present invention, the separation analysis step may further include a partial electron density derivation step, a re-input step, and a judgment step. In the partial electron density derivation step, the partial electron density may be derived through the output partial electron density. In the re-input step, the output partial electron density may be substituted into the input partial electron density. In the judgment step, if the difference between the input partial electron density and the output partial electron density is less than or equal to a predetermined convergence criterion, the partial electron density derivation step may be performed. In the judgment step, if the difference between the input partial electron density and the output partial electron density exceeds a predetermined convergence criterion, the partial electron density re-input step may be performed. When the partial electron density re-input step is performed, the first potential derivation step, the second potential derivation step, and the partial electron density output step may be performed again.

[0022] In one embodiment of the present invention, in the first potential derivation step, the first potential may be derived as a value obtained by substituting the input electron density into the first functional. The first functional may be a functional in Density Functional Theory in which an effective potential is derived by substituting the electron density. In the second potential derivation step, the second potential may be derived as a value obtained by subtracting the value obtained by substituting the input electron density into the second functional from the value obtained by substituting the total electron density into the second functional. The second functional may be a functional in Density Functional Theory in which the Hartree potential is derived by substituting the electron density.

[0023] In one embodiment of the present invention, the electron density of the electrode portion may include a non-equilibrium electrode portion electron density. The non-equilibrium electrode portion electron density may be defined as the probability density of electrons distributed in the electrode portion when a voltage is applied to the device. The channel electron density may include a non-equilibrium channel electron density. The non-equilibrium channel electron density may be defined as the probability density of electrons distributed in the channel when a voltage is applied to the device.

[0024] In one embodiment of the present invention, in the partial electron density derivation step, the output partial electron density may be the non-equilibrium channel electron density.

[0025] In one embodiment of the present invention, a precision analysis step may be further included. In the precision analysis step, channel polarization may be derived through the non-equilibrium channel electron density. The channel polarization may be defined as the polarization of electrons distributed in the channel. In the precision analysis step, electrode electron displacement may be derived through the non-equilibrium electrode electron density. The electrode electron displacement may be defined as the electron displacement of electrons distributed in the electrode.

[0026] In one embodiment of the present invention, a precision analysis step may be further included. When a voltage is applied to the device, the change in enthalpy of the channel may be defined as the change in non-equilibrium channel enthalpy. When a voltage is applied to the device, the interaction between the electrode portion and the channel may be defined as the non-equilibrium electrode-channel interaction. In the precision analysis step, a non-equilibrium adsorption energy defined as the sum of the change in non-equilibrium channel enthalpy and the non-equilibrium electrode-channel interaction may be derived.

[0027] In one embodiment of the present invention, a basic analysis step may be further included. In the basic analysis step, the total electron density may be derived through Multi-Space Constrained-Search Density Functional Theory. Effects of the invention

[0028] According to one embodiment of the present invention, a device analysis system and a method thereof may be provided, wherein a device is simulated and partial characteristics, non-equilibrium characteristics, and partial non-equilibrium characteristics of the device are analyzed.

[0029] In one embodiment of the present invention, partial characteristics of a device, such as partial electron density of the device, partial polarization of the device, partial electron displacement of the device, partial dielectric constant of the device, and capacitance of the device, can be derived.

[0030] In one embodiment of the present invention, non-equilibrium characteristics of the device when voltage is applied to the device can be derived.

[0031] In one embodiment of the present invention, non-equilibrium adsorption energy can be derived. Brief explanation of the drawing

[0032] FIG. 1 illustrates an exemplary device simulated in one embodiment of the present invention. FIG. 2 illustrates an exemplary device analysis system according to one embodiment of the present invention. FIG. 3 is a flowchart illustrating an exemplary method for analyzing a device according to one embodiment of the present invention. FIG. 4 is a flowchart illustrating, exemplarily, the separation analysis steps according to one embodiment of the present invention. FIG. 5 is a flowchart illustrating, exemplarily, a precision analysis step according to one embodiment of the present invention. FIG. 6 is a flowchart exemplarily illustrating the steps for deriving capacitance and dielectric properties according to one embodiment of the present invention. FIG. 7 is a flowchart exemplarily illustrating a step for deriving non-equilibrium adsorption energy according to one embodiment of the present invention. FIG. 8 is a graph of the reciprocal of the dielectric constant of the channel and the reciprocal of the total dielectric constant according to the position, according to an experimental example of the present invention. FIG. 9 is a capacitance graph according to applied voltage, according to an experimental example of the present invention. FIG. 10 is a graph of the reciprocal of the dielectric constant of the channel and the reciprocal of the total dielectric constant according to the position, according to an experimental example of the present invention. FIG. 11 is a capacitance graph according to applied voltage, according to an experimental example of the present invention. FIGS. 12 and 13 are graphs of the non-equilibrium adsorption energy of water molecules according to the electric potential and distance from the first electrode, according to an experimental example of the present invention. Specific details for implementing the invention

[0033] Hereinafter, embodiments of the present invention will be described with reference to the drawings.

[0034] In the drawings, the proportions and dimensions of the components are exaggerated for the effective illustration of the technical content. “And / or” includes all one or more combinations that the associated components may define.

[0035] When a component or layer is referred to as "above" another component or layer, it includes cases where the component is located directly above another component or where another layer or component is interposed. Conversely, when a component is referred to as "directly above," it indicates that no other component or layer is interposed. Throughout the specification, the same reference numerals refer to the same components.

[0036] Terms such as "include" are intended to indicate the existence of the features, numbers, steps, actions, components, parts, or combinations thereof described in the specification, and should be understood as not excluding in advance the existence or addition of one or more other features, numbers, steps, actions, components, parts, or combinations thereof.

[0037] FIG. 1 illustrates an exemplary device (DV) simulated in one embodiment of the present invention. FIG. 2 illustrates an exemplary device analysis system (1) according to one embodiment of the present invention.

[0038] Referring to FIG. 1, the device (DV) may include an electrode portion (EP) and a channel (CH). The device (DV) may be a capacitor. The device (DV) may be in an equilibrium state or a non-equilibrium state. When the device (DV) is in an equilibrium state, the electrode portion (EP) and the channel (CH) may be in an equilibrium state. When the device (DV) is in a non-equilibrium state, the electrode portion (EP) and the channel (CH) may be in a non-equilibrium state. The device (DV) may be simulated. The simulated device (DV) may be analyzed.

[0039] The electrode portion (EP) may include a first electrode (E1) and a second electrode (E2). Voltage may be applied to the electrode portion (EP). When no voltage is applied to the electrode portion (EP), the device (DV) may be in an equilibrium state. When voltage is applied to the electrode portion (EP), the device (DV) may be in a non-equilibrium state.

[0040] The electrode portion (EP) may be a pair of conductive plates constituting a capacitor. When voltage is applied to the electrode portion (EP), charge may be accumulated on the electrode portion (EP).

[0041] The first electrode (E1) may have a finite first thickness. The first electrode (E1) may include a gold or graphene monolayer. Meanwhile, the first thickness is not limited to the above. The first thickness may be infinite. By setting the first thickness to infinite, the device (DV) can be simulated more easily.

[0042] The second electrode (E2) may have a finite second thickness. The second electrode (E2) may include a gold or graphene monolayer. Meanwhile, the second thickness is not limited to the above. The second thickness may be infinite. By setting the second thickness to infinite, the device (DV) can be simulated more easily.

[0043] The channel (CH) may be placed between the first electrode (E1) and the second electrode (E2). The channel (CH) may be a dielectric constituting the capacitor. The channel (CH) may contain boron nitride or water.

[0044] Meanwhile, in FIG. 1, the device (DV) is depicted as a capacitor including two electrodes (E1, E2), but the configuration of the device (DV) is not limited thereto. The device (DV) may include one electrode or three or more electrodes. The device (DV) may be a transistor, a light-emitting device, etc.

[0045] Referring to FIG. 2, the device analysis system (1) may include a memory (10), an input unit (20), an output unit (30), and a control unit (40). A device (DV) can be analyzed by the device analysis system (1).

[0046] The memory (10) can store information. The memory (10) can exchange information with the control unit (40). The memory (10) may include at least one of a volatile storage device and a non-volatile storage device.

[0047] The input unit (20) can receive information. The information entered into the input unit (20) can be provided to the control unit (40).

[0048] The output unit (30) can output information. The output unit (30) can output information provided by the control unit (40).

[0049] The control unit (40) can simulate the device (DV). The control unit (40) can analyze the simulated device (DV). The control unit (40) can analyze the device (DV) through a first-principles methodology. The control unit (40) can analyze the device (DV) through methods such as Density Functional Theory, Multi-Space Constrained-Search Density Functional Theory, and Non-equilibrium Green Function methodology.

[0050] The control unit (40) can perform a basic analysis of the device (DV). The control unit (40) can analyze the simulated device (DV) to derive the characteristics of the device (DV). For example, the control unit (40) can determine the total electron density ( ) can be derived. Total electron density ( ) can be defined as the probability density of electrons distributed in the device (DV). Total electron density ( ) can be a probability density function that depends on the position. Total electron density( ) may not have a value of 0 even at a location spaced apart from the device. Total electron density ( ) is the total electron density at equilibrium ( ) and non-equilibrium total electron density( It may include ).

[0051] Total electron density in equilibrium ( ) can be defined as the probability density of electrons distributed in a device in equilibrium (DV). Non-equilibrium total electron density ( ) can be defined as the probability density of electrons distributed in a non-equilibrium device (DV).

[0052] And, when the control unit (40) performs a basic analysis of the device (DV) through multi-space density functional theory, the control unit (40) non-equilibrium total energy ( ), non-equilibrium electrode energy ( ), equilibrium channel energy( ), first electric potential( ), second electric potential( ), first electrode chemical potential ( ) and second electrode chemical potential( Further results such as ) can be derived.

[0053] Total non-equilibrium energy ( ) can be defined as the total energy of a non-equilibrium device (DV).

[0054] Non-equilibrium electrode energy ( ) can be defined as the total energy of the electrode portion (EP) when the device (DV) is in a non-equilibrium state.

[0055] Equilibrium channel energy ( ) can be defined as the total energy of the channel (CH) when the device (DV) is in equilibrium.

[0056] First electric potential ( ) can be defined as the electric potential of the first electrode (E1).

[0057] Second electric potential ( ) can be defined as the electric potential of the second electrode (E2).

[0058] First electrode chemical potential ( ) can be defined as the chemical potential of the first electrode (E1).

[0059] Second electrode chemical potential ( ) can be defined as the chemical potential of the second electrode (E2).

[0060] Additionally, when the control unit (40) performs a basic analysis of the device (DV) through multi-space density functional theory, it may be possible to analyze the first electrode (E1) and the second electrode (E2) having a finite thickness.

[0061] The control unit (40) can perform a separation analysis on the device (DV). The control unit (DV) can derive partial characteristics of the device (DV) by simulating the device (DV). For example, the control unit (40) can derive partial electron density ( ) can be derived. Partial electron density ( ) can be defined as the probability density of electrons distributed in a part of the device (DV). Partial electron density ( ) can be a probability density function that depends on the position. Partial electron density( ) may not have a value of 0 even at a position spaced apart from the above part of the element (DV).

[0062] Partial electron density ( ) is the electrode electron density ( defined as the probability density of electrons distributed in the electrode portion (EP) ), first electrode electron density defined as the probability density of electrons distributed in the first electrode (E1) ( ), second electrode electron density defined as the probability density of electrons distributed in the second electrode (E2) ( Channel electron density, defined as the probability density of electrons distributed in the ) and channel (CH) It may include at least one of ).

[0063] Partial electron density ( ) are the electron densities of the equilibrium portion, respectively ( ) and non-equilibrium partial electron density( It may include ) equilibrium partial electron density ( ) can be defined as the probability density of electrons distributed in a part of a device in equilibrium (DV). And, the electron density in the non-equilibrium part ( ) can be defined as the probability density of electrons distributed in a part of a non-equilibrium device (DV).

[0064] For example, the electron density of the electrode part ( ) is the electron density of the equilibrium electrode ( ) and non-equilibrium electrode electron density ( It may include ). And, channel electron density ( ) is the equilibrium channel electron density ( ) and non-equilibrium channel electron density ( It may include ).

[0065] The control unit (40) is the initial partial electron density ( ) can be set. Initial partial electron density ( ) is partial electron density( Any one of ) may be a predicted value or function. The initial partial electron density ( ) is substantially partial electron density ( It may differ from ). Initial partial electron density ( ) is the non-equilibrium channel electron density ( ) can be the predicted value.

[0066] The control unit (40) is the input portion electron density ( ) can be set. Input part electron density( ) is the input electron density( Initial partial electron density ( ) can be a value or function that is assigned and set.

[0067] The control unit (40) is the input portion electron density ( Through ) the first potential ( ) can be derived.

[0068] First potential ( ) can be derived through the following mathematical formula 1.

[0069] <Mathematical Formula 1>

[0070]

[0071] (Here, is the first functional, The input portion electron density, is the first potential, is effective potential, is the external potential, is Heartree potential, is the exchange-correlation potential)

[0072] First potential ( ) is the input electron density( ) is the first functional ( It can be derived as the value obtained by substituting into ). The first functional ( ) is the effective potential in density functional theory ( It can be a functional that derives ). And the effective potential( ) is the external potential in density functional theory ( ), Heartree Potential( ) and electronic exchange potential( It can be expressed as the sum of ).

[0073] The control unit (40) is the input portion electron density ( ) and total electron density( Through ) the second potential ( ) can be derived. The second potential ( ) can be derived through the following mathematical formula 2.

[0074] <Mathematical Formula 2>

[0075]

[0076] (Here, is the second functional, is the total electron density, is the input electron density, is the second potential, is the total Heartree potential, is part Heartree potential)

[0077] Second potential ( ) is the total electron density( ) is the second functional ( The input electron density ( ) is the second functional ( It can be derived by subtracting the value obtained by substituting into ).

[0078] The second functional ( ) is the Hartree potential ( It can be a functional that derives ). The second functional( ) premise electron density( ) is substituted to the total Hartley potential( ) can be derived. The second functional ( ) input part electron density( ) is substituted to partial Hartley potential( ) can be derived. The second potential ( ) is the total Heartree potential( Partial Hartley potential in ) It can be derived as a value excluding ).

[0079] The control unit (40) is the first potential ( ) and second potential( through ) output part electron density( ) can be derived. Output part electron density ( ) can be derived through the following mathematical formulas 3 and 4.

[0080] <Mathematical Formula 3>

[0081]

[0082] (Here, kinetic energy operator, is the first potential, is the second potential, is a Con-Sham orbital, is the energy of the Consham orbital)

[0083] Equation 3 is the second potential in the Kohn-Sham equation in density functional theory ( It may be that a ) term has been added. The square brackets on the left side may be the Hamiltonian in the Corn-Sham equation. Corn-Sham orbital( ) can be a wave function. The Corn-Sham orbital of Equation 3 ( The solution to ) can be derived through the conventional method of solving the Conn-Sham equation.

[0084] <Mathematical Formula 4>

[0085]

[0086] (Here, is the output electron density, is a Con-Sham orbital, (number of filled electrons)

[0087] Con-Sham orbitals in mathematical formula 4 ( ) is substituted to the output part electron density( ) can be derived. Consequently, the output electron density ( ) is the input electron density( ) and total electron density( It can be a value or function derived through ).

[0088] The control unit (40) is the input portion electron density ( ) and output portion electron density( It is possible to check whether the difference between ) is below a predetermined convergence criterion.

[0089] The control unit (40) is the input portion electron density ( ) and output portion electron density( If the difference between ) exceeds a predetermined convergence criterion, the input electron density ( ) output part electron density( The value of ) can be substituted. Therefore, the input electron density ( ) can be reset. The control unit (40) input part electron density ( Through ) the first potential ( ) can be derived again. The control unit (40) input part electron density ( ) and total electron density( Through ) the second potential ( ) can be derived again. The control unit (40) has a first potential ( ) and second potential( through ) output part electron density( ) can be derived again. The control unit (40) input part electron density ( ) and output portion electron density( It can be reconfirmed whether the difference between ) is below a predetermined convergence criterion.

[0090] The control unit (40) is the input portion electron density ( ) and output portion electron density( If the difference between ) is below a predetermined convergence criterion, the output portion electron density ( Partial electron density ( ) can be derived. The control unit (40) input part electron density ( ) and output portion electron density( If the difference between ) is below a predetermined convergence criterion, the output portion electron density ( ) final partial electron density( It can be substituted into ). Final partial electron density ( Partial electron density ( ) can be derived.

[0091] Final partial electron density ( ) is substantially, partial electron density( It can be any one of the values. Final partial electron density ( ) is the initial partial electron density ( It can vary depending on ). For example, the initial partial electron density ( ) is non-equilibrium channel electron density ( If ) is the predicted value, the final partial electron density ( ) is the non-equilibrium channel electron density ( It can be.

[0092] Partial electron density ( Partial electron density ( Other parts of ) may be derived. For example, total electron density ( ) is partial electron density( It can be equal to the sum of ). Total electron density ( ) is the electron density of the electrode part ( ) and channel electron density( It can be equal to the sum of ). And, the total electron density ( ) is the first electrode electron density ( ), second electrode electron density ( ) and channel electron density( It can be equal to the sum of ). Therefore, partial electron density ( Some of ) and total electron density( Partial electron density ( Other parts of ) may be derived.

[0093] Furthermore, the electron density in the equilibrium region ( The sum of ) is the total electron density at equilibrium ( It can be the same as ). And, non-equilibrium partial electron density ( The sum of ) is the total non-equilibrium electron density ( It can be the same as ). Therefore, the above method is the equilibrium partial electron density ( ) and non-equilibrium partial electron density( The same can be applied to ).

[0094] The control unit (40) can perform a precise analysis of the device (DV). The control unit (40) can derive the partial non-equilibrium characteristics of the device (DV). For example, partial polarization ( ), partial electron displacement( ), partial genetic constant( ), total capacitance( ), geometric capacitance( ), quantum capacitance( ) and non-equilibrium adsorption energy ( ...etc. can be derived. When precise analysis of the device (DV) is performed by the control unit (40), basic analysis of the device (DV) can be performed by the control unit (40) through multi-space density functional theory.

[0095] Partial polarization ( Partial polarization can be defined as the polarization of electrons distributed in a part of a device (DV) in a non-equilibrium state. ) is channel polarization ( It may include ). Channel polarization ( ) can be defined as the polarization of electrons distributed in the channel (CH). The channel (CH) may be part of the device (DV) in the non-equilibrium state.

[0096] Partial polarization ( ) is a local value and can be expressed as a function whose value changes depending on the location. Partial polarization( Channel polarization ( ) can be derived through the following mathematical formula 5.

[0097] <Mathematical Formula 5>

[0098]

[0099] (Here, is channel polarization, non-equilibrium channel electron density, (Equilibrium channel electron density)

[0100] Mathematical Equation 5 may be a modified version of the formula for calculating polarization. In the formula for calculating polarization, instead of non-equilibrium electron density, non-equilibrium channel electron density ( ) is substituted, and instead of equilibrium electron density, equilibrium channel electron density( ) is substituted to channel polarization ( ) can be derived. Channel polarization ( ) can affect the performance of the capacitor element (DV). Channel polarization ( ) can be used to understand the performance of capacitor elements (DV).

[0101] Partial electronic displacement ( ) can be defined as the electron displacement of electrons distributed in a part of a device in a non-equilibrium state (DV). Partial electron displacement ( ) is the electrode electron displacement ( It may include ). Electrode part electron displacement ( ) can be defined as the electron displacement of electrons distributed in the electrode portion (EP). The electrode portion (EP) may be part of the device (DV) in the non-equilibrium state.

[0102] Partial electronic displacement ( ) is a local value and can be expressed as a function whose value changes depending on the location. Partial electron displacement( Electrode part electron displacement ( ) can be derived through the following mathematical formula 6.

[0103] <Mathematical Formula 6>

[0104]

[0105] (Here, is the electron displacement of the electrode part, The permittivity in vacuum, is the electron density of the non-equilibrium electrode.

[0106] Mathematical Equation 6 may be a modified version of the formula for calculating electron displacement. In the formula for calculating electron displacement, instead of electron density, the electron density of the non-equilibrium electrode part ( ) is substituted so that the electrode electron displacement ( ) can be derived. Electrode electron displacement ( ) can affect the performance of the capacitor element (DV). Electrode electron displacement ( ) can be used to understand the performance of capacitor elements (DV).

[0107] Partial genetic constant ( ) can be the dielectric constant of a part of a non-equilibrium device (DV). Partial dielectric constant ( ) is the channel dielectric constant( It may include ). Channel dielectric constant ( ) may be the dielectric constant of the channel (CH). The channel (CH) may be part of the non-equilibrium device (DV).

[0108] Partial genetic constant ( ) is a local value and can be expressed as a function whose value changes depending on the location. In the case where the channel (CH) is linear, the partial dielectric constant ( ) channel dielectric constant( ) can be derived through the following mathematical formula 7.

[0109] <Mathematical Formula 7>

[0110]

[0111] (Here, is the channel dielectric constant, is the electron displacement of the electrode part, is channel polarization)

[0112] Mathematical Equation 7 may be a modified version of the formula for calculating the dielectric constant. In the formula for calculating the dielectric constant, electrode electron displacement instead of electron displacement ( ) is substituted, and channel polarization instead of polarization( ) is substituted to the channel dielectric constant( ) can be derived. Channel dielectric constant( ) can affect the performance of the capacitor element (DV). Channel dielectric constant ( ) can be used to understand the performance of capacitor elements (DV).

[0113] Total capacitance ( ) can be the capacitance of the device (DV). Total capacitance ( The value of ) can be determined by the total amount of charge accumulated in the electrode portion (EP). Total capacitance ( ) is geometric capacitance( ) and quantum capacitance( It can be affected by ).

[0114] Total capacitance ( ) can be derived through the following mathematical formula 8.

[0115] <Mathematical Formula 8>

[0116]

[0117] (Here is the total capacitance, is the area of ​​the electrode part, is the charge of an electron, is the electron density of the electrode part, is the voltage applied to the electrode part)

[0118] Mathematical Equation 8 may be a modified version of the formula for calculating capacitance. In the formula for calculating capacitance, the electron density of the electrode part instead of the electron density ( ) is substituted, total capacitance( ) can be derived.

[0119] Geometric capacitance ( ) may be classical capacitance formed due to the shape of the device (DV). Geometric capacitance ( The value of ) can be determined by the amount of charge accumulated in the electrode part (EP) due to the shape of the electrode part (EP).

[0120] Geometric capacitance ( ) can be derived through the following mathematical formulas 9 and 10.

[0121] <Mathematical Formula 9>

[0122]

[0123] (Here is the electric potential difference, is the first electric potential, is the second electric potential)

[0124] <Mathematical Formula 10>

[0125]

[0126] (Here is geometric capacitance, is the area of ​​the electrode part, is the charge of an electron, is the electron density of the electrode part, is the electric potential difference)

[0127] Equation 9 may be a formula for calculating the electric potential difference. Equation 10 may be a modified formula for calculating geometric capacitance. In the formula for calculating geometric capacitance, electrode electron density ( ) is substituted, geometric capacitance( ) can be derived.

[0128] Quantum capacitance ) may be quantum capacitance resulting from the miniaturization of the device (DV). Quantum capacitance ( ) can be determined by the amount of charge accumulated in the electrode part (EP) due to the miniaturization of the electrode part (EP).

[0129] Quantum capacitance ) can be derived through the following mathematical formulas 11 and 12.

[0130] <Mathematical Formula 11>

[0131]

[0132] (Here is the chemical potential difference, is the charge of an electron, is the voltage applied to the electrode, is the electric potential difference)

[0133] <Mathematical Formula 12>

[0134]

[0135] (Here is quantum capacitance, is the area of ​​the electrode part, is the charge of an electron, is the electron density of the electrode part, is the difference in chemical potential)

[0136] Equation 11 may be a formula for calculating the chemical potential difference. Equation 12 may be a modified formula for calculating quantum capacitance. In the formula for calculating quantum capacitance, instead of electron density, electrode electron density ( ) is substituted to quantum capacitance( ) can be derived.

[0137] Total capacitance ( ), geometric capacitance( ) and quantum capacitance( The relationship between ) can be expressed through mathematical equation 13.

[0138] <Mathematical Formula 13>

[0139]

[0140] (Here, is the total capacitance, is geometric capacitance, is quantum capacitance)

[0141] Equation 13 may be a relationship between capacitance, geometric capacitance, and quantum capacitance. Through Equation 13, the total capacitance ( ), geometric capacitance( ) and quantum capacitance( The relationship between ) can be confirmed. Total capacitance ( ), geometric capacitance( ) and quantum capacitance( ) can affect the performance of the capacitor element (DV). Total capacitance ( ), geometric capacitance( ) and quantum capacitance( ) can be used to understand the performance of capacitor elements (DV).

[0142] Non-equilibrium adsorption energy ( ) can be the energy gain when a channel (CH) is adsorbed to the electrode portion (EP) in a non-equilibrium device (DV). Non-equilibrium adsorption energy ( ) is the change in non-equilibrium channel enthalpy ( ) and non-equilibrium electrode-channel interactions ( It can be defined as the sum of ). Non-equilibrium adsorption energy ( ) can provide information for understanding semiconductor processes and information for understanding energy devices such as lithium batteries. Non-equilibrium adsorption energy ( ) can be a type of free energy.

[0143] Change in non-equilibrium channel enthalpy ( ) can be defined as the change in enthalpy of the channel (CH) when voltage is applied to the device (DV). Non-equilibrium channel enthalpy change ( ) can be the enthalpy difference between the non-equilibrium channel (CH) and the equilibrium channel (CH). Non-equilibrium channel enthalpy change ( ) can be derived through the following mathematical formula 14.

[0144] Non-equilibrium electrode-channel interaction ( ) can be defined as the interaction between the electrode portion (EP) and the channel (CH) in a non-equilibrium device (DV). Non-equilibrium electrode-channel interaction ( ) can be derived through the following mathematical formula 15.

[0145] Non-equilibrium adsorption energy ( ) can be derived through mathematical formula 16.

[0146] <Mathematical Formula 14>

[0147]

[0148] (Here, is the change in non-equilibrium channel enthalpy, is non-equilibrium channel enthalpy, is the equilibrium channel enthalpy, is non-equilibrium channel energy, is the equilibrium channel energy, is an electric field, is channel polarization)

[0149] Change in non-equilibrium channel enthalpy (through mathematical equation 14) ) can be derived. Non-equilibrium channel enthalpy ( ) can be the enthalpy of a channel (CH) in a non-equilibrium state. Equilibrium channel enthalpy ( ) can be the enthalpy of the channel (CH) in equilibrium.

[0150] Equilibrium channel energy ( ) can be derived through density functional theory. Electric field( ) may be an electric field formed in the channel (CH) due to the voltage applied to the electrode portion (EP). Channel polarization ( ) can be derived through the aforementioned mathematical equation 5. Non-equilibrium channel energy ( ) can be the total energy of the channel (CH) in a non-equilibrium device (DV). Non-equilibrium channel energy ( It may be difficult to derive an accurate value.

[0151] <Mathematical Formula 15>

[0152]

[0153] (Here, is non-equilibrium electrode-channel interaction, is the total non-equilibrium energy, is the non-equilibrium electrode energy, is non-equilibrium channel energy)

[0154] Non-equilibrium electrode-channel interaction ( ) can be derived. Non-equilibrium total energy ( ) and non-equilibrium electrode energy ( ) It can be derived through multi-space density functional theory. Meanwhile, non-equilibrium channel energy ( It may be difficult to derive an accurate value.

[0155] <Mathematical Formula 16>

[0156]

[0157] (Here, is non-equilibrium adsorption energy is the change in non-equilibrium channel enthalpy is non-equilibrium electrode-channel interaction, is the total non-equilibrium energy, is the non-equilibrium electrode energy, is the equilibrium channel energy, is an electric field, is channel polarization)

[0158] Non-equilibrium adsorption energy through mathematical equation 16 ( ) can be derived. Non-equilibrium channel energy ( ) is the change in non-equilibrium channel enthalpy ( ) and non-equilibrium electrode-channel interactions ( It can be canceled out during the process of adding. Therefore, non-equilibrium channel energy ( Without the exact value of ), non-equilibrium adsorption energy ( The value of ) can be derived.

[0159] Referring to FIG. 3, the device analysis method (S10) may include a basic analysis step (S100), a separation analysis step (S200), and a precision analysis step (S300). In the device analysis method (S10) of FIG. 3, the device (DV) of FIG. 1 may be analyzed through the device analysis system (1) of FIG. 2. The device (DV) may be analyzed through a first-principles methodology. Consequently, the device (DV) may be simulated.

[0160] In the basic analysis step (S100), a basic analysis of the device (DV) may be performed. In the basic analysis step (S100), the device (DV) may be simulated to derive the characteristics of the device (DV). For example, the total electron density ( ) can be derived.

[0161] When the basic analysis step (S100) is performed through multi-space density functional theory, the total non-equilibrium energy ( ), non-equilibrium electrode energy ( ), equilibrium channel energy( ), first electric potential( ), second electric potential( ), first electrode chemical potential ( ) and second electrode chemical potential( Further results such as ) can be derived. Also, if the basic analysis step (S100) is performed through multi-space density functional theory, an analysis of the first electrode (E1) and the second electrode (E2) having a finite thickness can be performed.

[0162] In the separation analysis step (S200), separation analysis of the device (DV) may be performed. In the separation analysis step (S200), the device (DV) may be simulated to derive partial characteristics of the device (DV). For example, partial electron density ( ) can be derived. A more detailed explanation of the separation analysis step (S200) can be explained through a separate drawing.

[0163] In the precise analysis step (S300), the partial non-equilibrium characteristics of the device (DV) can be derived. For example, partial polarization ( ), partial electron displacement( ), partial genetic constant( ), total capacitance( ), geometric capacitance( ), quantum capacitance( ) and non-equilibrium adsorption energy ( ) etc. can be derived.

[0164] FIG. 4 is a flowchart illustrating an exemplary separation analysis step (S200) according to one embodiment of the present invention.

[0165] The separation analysis step (S200) may include a partial electron density input step (S210), a first potential derivation step (S220), a second potential derivation step (S230), a partial electron density output step (S240), a judgment step (S250), a partial electron density re-input step (S260), and a partial electron density derivation step (S270).

[0166] In the partial electron density input step (S210), the initial partial electron density ( ) can be set. And, the input part electron density ( Initial partial electron density ( ) is substituted to the input part electron density( ) can be set.

[0167] In the first potential derivation step (S220), the input electron density ( Through ) the first potential ( ) can be derived. The first potential ( ) can be derived through mathematical formula 1 as described above.

[0168] In the second potential derivation step (S230), the input electron density ( ) and total electron density( Through ) the second potential ( ) can be derived. The second potential ( ) can be derived through mathematical formula 2 as described above.

[0169] In the partial electron density output step (S240), the first potential ( ) and second potential( through ) output part electron density( ) can be derived. Output part electron density ( ) can be derived through mathematical formulas 3 and 4 as described above.

[0170] In the judgment step (S250), the input electron density ( ) and output portion electron density( ) can be compared with each other. Input part electron density ( ) and output portion electron density( If the difference between ) exceeds a predetermined convergence criterion, a partial electron density re-input step (S260) may be performed. Input partial electron density ( ) The electron density of the output portion above ( If the difference between ) is below a predetermined convergence criterion, a partial electron density derivation step (S270) may be performed.

[0171] In the partial electron density re-input step (S260), the input partial electron density ( ) output part electron density( ) is substituted, so the input electron density ( ) can be re-entered. And, the electron density of the re-entered input part ( Through ), the first potential derivation step (S220), the second potential derivation step (S230), the partial electron density output step (S240), and the judgment step (S250) can be performed again. The partial electron density re-input step (S260) can be performed repeatedly multiple times. And, in the process of the partial electron density re-input step (S260) being performed repeatedly multiple times, the input partial electron density ( ) and output portion electron density( The difference between ) can be reduced. Consequently, the input portion electron density ( ) and output portion electron density( ) can converge to each other. And, the input electron density ( ) and output portion electron density( The difference between ) may be below a predetermined convergence standard.

[0172] Partial electron density derivation step (S270) Output partial electron density ( Partial electron density ( ) can be derived. In the partial electron density derivation step (S270), the output partial electron density ( ) is the final partial electron density ( It can be set to ). And, the final partial electron density ( Partial electron density ( ) can be derived.

[0173] FIG. 5 is a flowchart illustrating an exemplary precision analysis step (S300) according to one embodiment of the present invention.

[0174] Referring to FIG. 5, the precise analysis step (S300) may include a step for deriving capacitance and dielectric properties (S310) and a step for deriving non-equilibrium adsorption energy (S320).

[0175] Partial polarization ( ), partial electron displacement( ), partial genetic constant( ) and partial capacitance( ) etc. can be derived.

[0176] In the non-equilibrium adsorption energy derivation step (S320), the non-equilibrium adsorption energy ( ) etc. can be derived.

[0177] Meanwhile, the configuration of the precision analysis step (S300) is not limited to the above flowchart. The order of the precision analysis step (S300) may be changed. Also, parts of the precision analysis step (S300) may be omitted.

[0178] FIG. 6 is a flowchart exemplarily illustrating the steps for deriving capacitance and dielectric properties (S310) according to one embodiment of the present invention.

[0179] Referring to FIG. 6, the derivation step for capacitance and dielectric properties (S310) may include a polarization derivation step (S311), an electron displacement derivation step (S312), a dielectric constant derivation step (S313), and a capacitance derivation step (S314).

[0180] In the polarization derivation step (S311), partial polarization ( ) can be derived. Partial polarization ( ) can be derived through mathematical formula 5 as described above.

[0181] In the electron displacement derivation step (S312), partial electron displacement ( ) can be derived. Partial electron displacement ( ) can be derived through mathematical formula 6 as described above.

[0182] In the genetic constant derivation step (S313), partial genetic constant ( ) can be derived. Partial dielectric constant( ) can be derived through mathematical formula 7 as described above.

[0183] In the capacitance derivation step (S314), the total capacitance ( ), geometric capacitance( ) and quantum capacitance( ) can be derived. As described above, the total capacitance ( ) can be derived through the above mathematical formula 8. And geometric capacitance ( ) can be derived through the above mathematical formulas 9 and 10. In addition, quantum capacitance ( ) can be derived through the above mathematical formulas 11 and 12.

[0184] Meanwhile, the configuration of the derivation step for capacitance and dielectric properties (S310) is not limited to the above flowchart. The order of the derivation step for capacitance and dielectric properties (S310) may be changed. Also, parts of the derivation step for capacitance and dielectric properties (S310) may be omitted.

[0185] FIG. 7 is a flowchart exemplarily illustrating a non-equilibrium adsorption energy derivation step (S320) according to one embodiment of the present invention.

[0186] Referring to FIG. 7, the non-equilibrium adsorption energy derivation step (S320) may include a non-equilibrium channel enthalpy change derivation step (S321), a non-equilibrium electrode-channel interaction derivation step (S322), and a non-equilibrium adsorption energy calculation step (S323).

[0187] In the step of deriving the non-equilibrium channel enthalpy change amount (S321), the non-equilibrium channel enthalpy change amount ( ) can be derived. Non-equilibrium channel enthalpy change ( ) can be derived through mathematical formula 14 as described above.

[0188] In the non-equilibrium electrode-channel interaction derivation step (S322), the non-equilibrium electrode-channel interaction ( ) can be derived. Non-equilibrium electrode-channel interaction ( ) can be derived through mathematical formula 15 as described above.

[0189] In the non-equilibrium adsorption energy calculation step (S323), the non-equilibrium adsorption energy ( ) can be calculated and derived. Non-equilibrium adsorption energy ( ) can be calculated through mathematical formula 16 as described above.

[0190] Below, an experimental example using the device analysis system (1) of the present invention is described.

[0191] <Experimental Example 1>

[0192] In Experimental Example 1 of the present invention, a device (DV) was simulated through a device analysis system (1). The simulated device (DV) was then analyzed through the device analysis system (1). The device (DV) included an electrode portion (EP) comprising a first electrode (E1) and a second electrode (E2), and a channel (CH) disposed between the first electrode (E1) and the second electrode (E2). The first electrode (E1) and the second electrode (E2) were set as gold electrodes with infinite thickness, and the channel (CH) was set as boron nitride having a layered structure parallel to the first electrode (E1) and the second electrode (E2).

[0193] In Experimental Example 1, the reciprocal of the channel dielectric constant according to position ( ) and the reciprocal of the total genetic constant( ) was compared. The total dielectric constant was defined as the dielectric constant of the device (DV). In addition, the capacitance according to the applied voltage was derived.

[0194] FIG. 8 shows the reciprocal of the channel dielectric constant according to position, according to Experimental Example 1 of the present invention ( ) and the reciprocal of the total genetic constant( It is the graph of ).

[0195] Referring to FIG. 8, in the central region where the channel (CH) is located, the influence of the channel (CH) is large, so the reciprocal of the channel dielectric constant ( ) and the reciprocal of the total genetic constant( It can be confirmed that ) is substantially identical. On the other hand, at both ends where the electrode portion (EP) is located, the influence of the channel (CH) decreases, so the reciprocal of the channel dielectric constant ( ) and the reciprocal of the total genetic constant( It can be confirmed that ) differ from each other. Therefore, through Experimental Example 1, it can be confirmed that the characteristics of the channel (CH) in the device (DV) are separated.

[0196] FIG. 9 is a capacitance graph according to applied voltage, according to Experimental Example 1 of the present invention.

[0197] Referring to FIG. 9, the first electrode (E1) and the second electrode (E2) are set as gold electrodes with infinite thickness, so that the influence of quantum effects may be small. Therefore, in FIG. 9, the total capacitance ( Geometric capacitance ( ) has a significant influence, and quantum capacitance ( It can be confirmed that ) does not have an effect.

[0198] <Experimental Example 2>

[0199] In Experimental Example 2 of the present invention, a device (DV) was simulated through a device analysis system (1). The simulated device (DV) was then analyzed through the device analysis system (1). The device (DV) included an electrode portion (EP) comprising a first electrode (E1) and a second electrode (E2), and a channel (CH) disposed between the first electrode (E1) and the second electrode (E2). The first electrode (E1) and the second electrode (E2) were set as graphene electrodes with a finite thickness, and the channel (CH) was set as boron nitride having a layered structure parallel to the first electrode (E1) and the second electrode (E2).

[0200] In Experimental Example 2, the reciprocal of the channel dielectric constant according to position ( ) and the reciprocal of the total genetic constant( ) was compared. In addition, the capacitance according to the applied voltage was derived.

[0201] FIG. 10 shows the reciprocal of the channel dielectric constant according to position, according to Experimental Example 2 of the present invention ( ) and the reciprocal of the total genetic constant( It is the graph of ).

[0202] Referring to FIG. 10, even when the thickness of the first electrode (E1) and the second electrode (E2) is finite as in Experimental Example 2, it can be confirmed that the characteristics of the channel (CH) in the device (DV) are separated.

[0203] FIG. 11 is a capacitance graph according to applied voltage, according to Experimental Example 2 of the present invention.

[0204] Referring to FIG. 11, the first electrode (E1) and the second electrode (E2) are set as graphene electrodes with a finite thickness, so the influence of quantum effects may be significant. Therefore, in FIG. 11, the total capacitance ( ) is geometric capacitance( ) and quantum capacitance( It can be confirmed that it is affected by ).

[0205] <Experimental Example 3>

[0206] In Experimental Example 3 of the present invention, a device (DV) was simulated through a device analysis system (1). The simulated device (DV) was then analyzed through the device analysis system (1). The device (DV) included an electrode section (EP) comprising a first electrode (E1) and a second electrode (E2), and a channel (CH) disposed between the first electrode (E1) and the second electrode (E2). The first electrode (E1) and the second electrode (E2) were set as gold electrodes with infinite thickness, and the channel (CH) was set as water.

[0207] In Experimental Example 3, the electric potential ( ), non-equilibrium adsorption energy depending on the distance from the first electrode (E1) and the orientation of water molecules constituting the channel (CH) ( ) was derived.

[0208] FIG. 12 shows an electric potential (according to Experimental Example 3 of the present invention) Non-equilibrium adsorption energy of water molecules according to the distance from ) and the first electrode (E1) These are graphs.

[0209] Referring to FIG. 12, water molecules constituting the channel (CH) can have a hydrogen-adjacent state (H-E1), an oxygen-adjacent state (O-E1), or a parallel state (PRL) depending on their orientation. The vertical axis of each of the multiple graphs in FIG. 12 represents the non-equilibrium adsorption energy of the water molecules ( ) and the horizontal axis is the distance from the first electrode (E1).

[0210] A water molecule in the hydrogen adjacent state (H-E1) may be a water molecule in which the hydrogen within the water molecule faces the first electrode (E1). A water molecule in the oxygen adjacent state (O-E1) may be a water molecule in which the oxygen within the water molecule faces the first electrode (E1). A water molecule in the parallel state (PRL) may be a water molecule parallel to the first electrode (E1).

[0211] Electric potential ( When ) is -2.0V or less, the non-equilibrium adsorption energy of water molecules in the hydrogen adjacent state (H-E1) ( It was confirmed that ) is the smallest. Therefore, the electric potential ( When the voltage is -2.0V or lower, it was confirmed that the hydrogen of the water molecule is directed toward the first electrode (E1).

[0212] Electric potential ( When ) is between -0.5V and 0.5V, the non-equilibrium adsorption energy of water molecules in the equilibrium state (PRL) It was confirmed that ) is the smallest. Therefore, the electric potential ( When the voltage is between -0.5V and 0.5V, it was confirmed that water molecules are parallel to the first electrode (E1).

[0213] Electric potential ( When ) is 2.0V or higher, the non-equilibrium adsorption energy of a water molecule in the oxygen-adjacent state (O-E1) ( It was confirmed that ) is the smallest. Therefore, the electric potential ( When ) is 2.0V or higher, it was confirmed that the oxygen of the water molecules is directed toward the first electrode (E1).

[0214] Consequently, non-equilibrium adsorption energy ( ) is derived, and the orientation of the molecules constituting the channel (CH) can be identified.

[0215] <Experimental Example 4>

[0216] In Experimental Example 4 of the present invention, a device (DV) was simulated through a device analysis system (1). The simulated device (DV) was then analyzed through the device analysis system (1). The device (DV) included an electrode section (EP) comprising a first electrode (E1) and a second electrode (E2), and a channel (CH) disposed between the first electrode (E1) and the second electrode (E2). The first electrode (E1) was set as a graphene electrode with a finite thickness, the second electrode (E2) was set as a gold electrode with an infinite thickness, and the channel (CH) was set as water.

[0217] In Experimental Example 4, the electric potential ( ), non-equilibrium adsorption energy depending on the distance from the first electrode (E1) and the orientation of water molecules constituting the channel (CH) ( ) was derived.

[0218] FIG. 13 shows an electric potential (according to Experimental Example 4 of the present invention) Non-equilibrium adsorption energy of water molecules according to the distance from ) and the first electrode (E1) It is a graph.

[0219] Referring to FIG. 13, water molecules constituting the channel (CH) can have a hydrogen-adjacent state (H-E1), an oxygen-adjacent state (O-E1), or a parallel state (PRL) depending on their orientation. The vertical axis of each of the multiple graphs in FIG. 13 represents the non-equilibrium adsorption energy of the water molecules ( ) and the horizontal axis is the distance from the first electrode (E1).

[0220] Electric potential ( When ) is -0.5V or less, the non-equilibrium adsorption energy of the hydrogen adjacent state (H-E1) ( It was confirmed that ) is the smallest. Therefore, the electric potential ( When the voltage is -0.5V or lower, it was confirmed that the hydrogen of the water molecule is directed toward the first electrode (E1).

[0221] Electric potential ( When ) is 0V, the non-equilibrium adsorption energy of a water molecule in the hydrogen adjacent state (H-E1) ( ) and non-equilibrium adsorption energy of water molecules in the oxygen adjacent state (O-E1) It was confirmed that ) is similar. And, the non-equilibrium adsorption energy of water molecules in the equilibrium state (PRL) ( It was confirmed that ) is relatively high. Therefore, the electric potential ( When ) is 0V, it was confirmed that some of the water molecules have hydrogen directed toward the first electrode (E1), and other of the water molecules have oxygen directed toward the first electrode (E1).

[0222] Electric potential ( When ) is 0.5V or higher, the non-equilibrium adsorption energy of a water molecule in the oxygen-adjacent state (O-E1) ( It was confirmed that ) is the smallest. Therefore, the electric potential ( When ) is 0.5V or higher, it was confirmed that the oxygen of the water molecule is directed toward the first electrode (E1).

[0223] Consequently, non-equilibrium adsorption energy ( ) is derived, and the orientation of the molecules constituting the channel (CH) can be identified. In addition, by comparing the results of Experimental Example 3 and Experimental Example 4, it can be confirmed that the behavior of the molecules constituting the channel (CH) varies depending on the configuration of the electrode portion (EP).

[0224] Although the invention has been described with reference to exemplary embodiments, those skilled in the art will understand that various modifications and changes can be made to the invention without departing from the spirit and scope of the invention as set forth in the following claims. Furthermore, the exemplary embodiments disclosed in the invention are not intended to limit the technical spirit of the invention, and all technical spirits within the scope of the following claims and their equivalents should be interpreted as being included within the scope of the rights of the invention. Explanation of the symbols

[0225] DV: Component EP: Electrode E1: First electrode E2: Second electrode CH: Channel 1: Device Analysis System 10: Memory 20: Input section 30: Output section 40: Control section

Claims

Claim 1 A device analysis system comprising a control unit that simulates a device including an electrode portion and a channel, performs an analysis of the device to derive a partial electron density including at least one of an electrode portion electron density defined as the probability density of electrons distributed in the electrode portion and a channel electron density defined as the probability density of electrons distributed in the channel, wherein the control unit derives a first potential through the input partial electron density, derives a second potential through the total electron density defined as the probability density of electrons distributed in the device and the input partial electron density, and derives an output partial electron density through the first potential and the second potential. Claim 2 A device analysis system according to claim 1, wherein the control unit derives the partial electron density through the output partial electron density when the difference between the input partial electron density and the output partial electron density is less than or equal to a predetermined convergence criterion, and when the difference between the input partial electron density and the output partial electron density exceeds a predetermined convergence criterion, the output partial electron density is substituted into the input partial electron density, the first potential is derived again through the input partial electron density, the second potential is derived again through the input partial electron density and the total electron density, and the output partial electron density is derived again through the first potential and the second potential. Claim 3 A device analysis system according to claim 2, wherein the first potential is the effective potential in Density Functional Theory possessed by the input portion electron density, and the second potential is the value obtained by subtracting the Hartree potential possessed by the input portion electron density from the Hartree potential in Density Functional Theory possessed by the total electron density. Claim 4 A device analysis system according to claim 3, wherein the electrode electron density includes a non-equilibrium electrode electron density defined as the probability density of electrons distributed in the electrode when a voltage is applied to the device, and the channel electron density includes a non-equilibrium channel electron density defined as the probability density of electrons distributed in the channel when a voltage is applied to the device. Claim 5 A device analysis system according to claim 4, wherein when the difference between the input electron density and the output electron density is less than or equal to a predetermined convergence criterion, the output electron density is the non-equilibrium channel electron density. Claim 6 In claim 5, the control unit is a device analysis system that derives channel polarization defined as the polarization of electrons distributed in the channel through the non-equilibrium channel electron density. Claim 7 In claim 5, the control unit is a device analysis system that derives an electrode electron displacement defined as an electron displacement of electrons distributed in the electrode through the non-equilibrium electrode electron density. Claim 8 In claim 5, the electrode portion comprises a first electrode having a finite first thickness and a second electrode having a finite second thickness, the channel is disposed between the first electrode and the second electrode, and the control portion derives a channel dielectric constant defined as the dielectric constant of the channel through Multi-Space Constrained-Search Density Functional Theory, a device analysis system. Claim 9 In claim 5, the electrode portion comprises a first electrode having a finite first thickness and a second electrode having a finite second thickness, the channel is disposed between the first electrode and the second electrode, and the control portion is a device analysis system that derives the quantum capacitance of the device through Multi-Space Constrained-Search Density Functional Theory. Claim 10 A device analysis system according to claim 5, wherein when a voltage is applied to the device, the enthalpy change of the channel is defined as the non-equilibrium channel enthalpy change, and when a voltage is applied to the device, the interaction between the electrode portion and the channel is defined as the non-equilibrium electrode-channel interaction, and the control portion derives the non-equilibrium adsorption energy defined as the sum of the non-equilibrium channel enthalpy change and the non-equilibrium electrode-channel interaction. Claim 11 In claim 10, the control unit derives a channel polarization defined as the polarization of electrons distributed in the channel through the non-equilibrium channel electron density, and derives a change in the non-equilibrium channel enthalpy through the channel polarization, in a device analysis system. Claim 12 In claim 11, the control unit derives the total non-equilibrium energy, defined as the total energy of the device when a voltage is applied to the device, and the total non-equilibrium electrode energy, defined as the total energy of the electrode when a voltage is applied to the device, through Multi-Space Constrained-Search Density Functional Theory, and derives the non-equilibrium electrode-channel interaction through the total non-equilibrium energy and the non-equilibrium electrode energy, in a device analysis system. Claim 13 A device analysis method comprising a separation analysis step in which a device including an electrode portion and a channel is simulated, and an analysis of the device is performed to derive a partial electron density including at least one of an electrode portion electron density defined as the probability density of electrons distributed in the electrode portion and a channel electron density defined as the probability density of electrons distributed in the channel, wherein the separation analysis step comprises: a first potential derivation step in which a first potential is derived through an input partial electron density; a second potential derivation step in which a second potential is derived through a total electron density defined as the input partial electron density and the probability density of electrons distributed in the device; and a partial electron density output step in which an output partial electron density is derived through the first potential and the second potential. Claim 14 In claim 13, the separation analysis step further comprises: a partial electron density derivation step in which the partial electron density is derived through the output partial electron density; a partial electron density re-input step in which the output partial electron density is substituted into the input partial electron density; and a judgment step in which the partial electron density derivation step is performed when the difference between the input partial electron density and the output partial electron density is less than or equal to a predetermined convergence criterion, and the partial electron density re-input step is performed when the difference between the input partial electron density and the output partial electron density exceeds a predetermined convergence criterion, wherein the first potential derivation step, the second potential derivation step, and the partial electron density output step are performed again. Claim 15 A device analysis method according to claim 14, wherein in the first potential derivation step, the first potential is derived as a value obtained by substituting the input electron density into the first functional, and the first functional is a functional from which the effective potential is derived by substituting the electron density into Density Functional Theory, and in the second potential derivation step, the second potential is derived as a value obtained by subtracting the value obtained by substituting the input electron density into the second functional from the value obtained by substituting the total electron density into the second functional, and the second functional is a functional from which the Hartree potential is derived by substituting the electron density into the Density Functional Theory. Claim 16 A method for analyzing a device according to claim 15, wherein the electrode electron density includes a non-equilibrium electrode electron density defined as the probability density of electrons distributed in the electrode when a voltage is applied to the device, and the channel electron density includes a non-equilibrium channel electron density defined as the probability density of electrons distributed in the channel when a voltage is applied to the device. Claim 17 A device analysis method according to claim 16, wherein in the partial electron density derivation step, the output partial electron density is the non-equilibrium channel electron density. Claim 18 A device analysis method according to claim 17, further comprising a precise analysis step in which a channel polarization, defined as the polarization of electrons distributed in the channel, is derived through the non-equilibrium channel electron density, and an electrode electron displacement, defined as the electron displacement of electrons distributed in the electrode, is derived through the non-equilibrium electrode electron density. Claim 19 A device analysis method according to claim 17, further comprising a precision analysis step in which, when a voltage is applied to the device, the enthalpy change of the channel is defined as the non-equilibrium channel enthalpy change, and when a voltage is applied to the device, the interaction between the electrode portion and the channel is defined as the non-equilibrium electrode-channel interaction, and a non-equilibrium adsorption energy defined as the sum of the non-equilibrium channel enthalpy change and the non-equilibrium electrode-channel interaction is derived. Claim 20 A device analysis method according to claim 17, further comprising a basic analysis step in which the total electron density is derived through Multi-Space Constrained-Search Density Functional Theory.

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