A method for calculating electric conductivity under intrinsic defect of monolayer graphene

A single-layer graphene, intrinsic defect technology, applied in computing, electrical digital data processing, design optimization/simulation, etc., can solve problems such as affecting conductivity, destroying graphene, exceeding experimental measurement limits, etc., to achieve reliable technical support , analyze the effect of

Active Publication Date: 2019-03-29
LANZHOU INST OF PHYSICS CHINESE ACADEMY OF SPACE TECH
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Problems solved by technology

The same gamma rays will also destroy the bonds of graphene, thus affecting its conductivity
[0003] At present, the electrical conductivity of graphene is usually obtained by experimental detection method. However, the number of intrinsic defects is extremely small. With the continuous development of graphene growth process Improvement, the intrinsic defects will be less and less, beyond the experimental measurement limit; therefore, a new method is needed to study the conductivity change caused by the intrinsic defects of single-layer graphene

Method used

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  • A method for calculating electric conductivity under intrinsic defect of monolayer graphene
  • A method for calculating electric conductivity under intrinsic defect of monolayer graphene
  • A method for calculating electric conductivity under intrinsic defect of monolayer graphene

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Embodiment Construction

[0024] The present invention will be described in detail below with reference to the accompanying drawings and examples.

[0025] The invention provides a method for calculating the electrical conductivity under the intrinsic defects of single-layer graphene. According to the first-principle theory, combined with the commercial calculation program VASP, a structural model is established for the intrinsic defects of graphene, and the relationship between its structure and electronic characteristics is calculated and analyzed. Variety.

[0026] The first principle is one of the powerful and indispensable means in the early stage, peak stage and future of graphene research. This is because the unique structure and electronic properties of graphene are brought about by its nanoscale structural characteristics, and the first principle is to derive the macroscopic properties of the substance from the crystal structure without any fitting parameter factors. To analyze the influence ...

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Abstract

The invention discloses a method for calculating electric conductivity under intrinsic defect of monolayer graphene. The invention can be used to calculate the change of the structure and the electronic characteristic after the intrinsic defect occurs in the perfect graphene crystal cell structure, so as to obtain the change of the electric conductivity of the perfect graphene crystal cell. At first, that invention establishs a cell configuration model of each type of intrinsic defect of the monolayer graphene; Then the most stable unit cell constant of the defect structure is obtained by using the first principle. By comparing cell structures, static states and density of states of perfect the cell and perfect defect cells, the conductivity changes of graphene after intrinsic defects areanalyzed and deduced theoretically. The invention expands the experimental measurement based on the rigorous theoretical analysis means and is suitable for the extremely sensitive influence analysis of graphene defects on the conductivity thereof.

Description

technical field [0001] The invention relates to the technical field of graphene conductivity calculation, in particular to a method for calculating conductivity under intrinsic defects of single-layer graphene. Background technique [0002] According to a report in Nature magazine in 2005, graphene is a zero-gap semiconductor material with a special energy band structure. Its conduction band and valence band intersect at one point, that is, the carrier energy and wave vector near this point The dispersion relation of is linear. The wonderful result derived from it is that the mass of the carriers is zero near this point, and they can travel distances of micrometers without being scattered. Carriers in graphene can be electrons or holes, and the intrinsic carrier mobility can reach 10 in an ideal state. 5 cm 2 V -1 the s -1 level. And the mobility is almost independent of temperature, and the effective velocity of carriers reaches 10 6 m / s. Because of its unique cryst...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 杨生胜薛玉雄黄文超王小军黄一凡张晨光苗育君王光毅
Owner LANZHOU INST OF PHYSICS CHINESE ACADEMY OF SPACE TECH
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