Method for constructing two-dimensional schottky heterojunction model based on germanene

A construction method and heterojunction technology, which is applied in the field of construction of two-dimensional Schottky heterojunction models, can solve problems such as transistor damage, limited applications, and difficult solar devices

Active Publication Date: 2021-02-23
EAST CHINA UNIV OF SCI & TECH
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Problems solved by technology

However, there are certain limitations in the application of a single two-dimensional material. For example, the photoelectric conversion efficiency of a single-layer tungsten diselenide solar cell is only 0.5%, which is difficult to be used in solar devices alone.
Germanene has a zero band gap and will change its properties as the temperature increases, resulting in the destruction of germanene-based transistors up to several hundred degrees Celsius, which limits its application in the field of optoelectronics

Method used

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  • Method for constructing two-dimensional schottky heterojunction model based on germanene
  • Method for constructing two-dimensional schottky heterojunction model based on germanene
  • Method for constructing two-dimensional schottky heterojunction model based on germanene

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Embodiment 1

[0039] A method for constructing a germanene-based two-dimensional Schottky heterojunction model, comprising the following steps:

[0040] The model establishment is completed on the Materials Studio 8.0 software. Materials Studio is a simulation software specially developed by Accelrys for the field of materials science that can run on a PC. It integrates various advanced methods and excellent methods in the field of molecular simulation. modeling and visualization.

[0041] The first step: set the space group P6 / mmm, the lattice constant is: b=a, γ=120°, establish WSe 2 Bulk material model, WSe 2 The crystal has a layered structure;

[0042] Step 2: Set the space group as P6 / mmm, and the lattice constant as: b=a, wrinkle height γ=120°, establish Germanene model, Germanene crystal has hexagonal honeycomb structure;

[0043] The third step: the WSe prepared in the first step 2 Monolayer WSe obtained by uniformly cutting the (001) crystal plane in the bulk material ...

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Abstract

The invention discloses a method for constructing a two-dimensional schottky heterojunction model based on germanene. The method comprises the following steps: establishing a WSe2 bulk material model;establishing a Germanene model; carrying out crystal face uniform cutting on the WSe2 body material model to obtain a single-layer WSe2, and carrying out crystal face uniform cutting on the Germanenemodel to obtain a Germanene thin layer; establishing a supercell of Germanene according to the Germanene thin layer, establishing a supercell of WSe2 according to the single-layer WSe2, and vertically superposing the supercell of Germanene on the supercell of WSe2 to obtain a Germanene / WSe2 heterojunction model. Germanene is vertically stacked on single-layer tungsten diselenide for the first time, and lattice parameters, energy band structures, thermodynamic stability, electron effective mass and the like of supercells are calculated.

Description

technical field [0001] The invention belongs to the technical field of two-dimensional heterojunction theoretical modeling, and in particular relates to a construction method of a germanene-based two-dimensional Schottky heterojunction model. Background technique [0002] Two-dimensional transition metal dichalcogenides (2D-TMDs), phosphorene, silicene, and germanene are new types of graphene-like materials that have emerged in recent years. This unique two-dimensional structure can combine excellent electrical, Magnetic and optical properties combine with macroscopic ultrathinness, transparency, and flexibility to enable miniaturized devices. However, there are certain limitations in the application of a single two-dimensional material. For example, the photoelectric conversion efficiency of a single-layer tungsten diselenide solar cell is only 0.5%, which makes it difficult to be used in solar devices alone. Germanene has a zero band gap and will change its properties as ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10G06F30/20
CPCG16C20/10G06F30/20
Inventor 张瑞郝国强张文静叶晓军李红波
Owner EAST CHINA UNIV OF SCI & TECH
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