Metal/gamma-Graphene composite model and method for modifying electronic performance of gamma-Graphene

A composite model and metal technology, applied in the field of materials science, can solve the problems of introducing impurities, unable to guarantee the purity of graphdiyne, and defects of graphdiyne, and achieve the effects of high accuracy, simple operation and good repeatability.

Pending Publication Date: 2019-07-30
NORTHWEST UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0003] Aiming at the defects and deficiencies of the existing preparation technology, the present invention provides a metal/γ-Graphyne composite model and a method for modifying the electronic properties of γ-Graphyne,

Method used

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  • Metal/gamma-Graphene composite model and method for modifying electronic performance of gamma-Graphene
  • Metal/gamma-Graphene composite model and method for modifying electronic performance of gamma-Graphene
  • Metal/gamma-Graphene composite model and method for modifying electronic performance of gamma-Graphene

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Embodiment 1

[0037] According to the above-mentioned technical solution, this embodiment provides a metal / γ-Graphyne composite model and a method for modifying the electronic properties of γ-Graphyne, and the metal used is Al(111) plane. The specific steps are:

[0038] Step 1: Use Material Studio 17.1 to build a 6-layer Al(111) surface unit cell model and a γ-Graphyne unit cell model for Al and γ-Graphyne, see figure 1 , and then use the parameters obtained from the convergence test: the K point value is 6×6×1, the cut-off energy E cutoff is 400eV, using this parameter to optimize the structure of the 6-layer Al(111) plane unit cell model and the γ-Graphyne unit cell model, and obtain the 6-layer Al(111) plane unit cell model and the atomic total internal energy The lowest γ-Graphyne unit cell model;

[0039] Step 2: Use the 6-layer Al(111) plane unit cell model with the lowest atomic total internal energy and the γ-Graphyne unit cell model with the lowest atomic total internal energy t...

Embodiment 2

[0047] According to the above-mentioned technical solution, this embodiment provides a metal / γ-Graphyne composite model and a method for modifying the electronic properties of γ-Graphyne, and the metal used is Ag. The specific steps are:

[0048] Step 1, use Material Studio 17.1 to build a 6-layer Ag(111) surface unit cell model and a γ-Graphyne unit cell model for Ag and γ-Graphyne respectively, see figure 1 , and then use the parameters obtained from the convergence test: the K point value is 6×6×1, the cut-off energy E cutoff is 400eV, using this parameter to optimize the structure of the 6-layer Ag(111) plane unit cell model and the γ-Graphyne unit cell model, and obtain the 6-layer Ag(111) plane unit cell model with the lowest total internal energy of the atom and the total internal energy of the atom The lowest γ-Graphyne unit cell model;

[0049] Step 2: Use the 6-layer Ag(111) surface unit cell model with the lowest atomic total internal energy and the γ-Graphyne uni...

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Abstract

The invention discloses a metal/gamma-Graphene composite model and a method for modifying electronic performance of gamma-Graphene. The method includes the steps: respectively establishing models forthe metal crystal and the gamma-Graphene by adopting quantum mechanics simulation software calculated on the basis of a first principle of a density functional theory to obtain a six-layer metal crystal surface unit cell model and a gamma-Graphene unit cell model; and selecting a metal crystal surface supercell and a gamma-Graphene supercell with the minimum mismatching ratio to construct a six-layer metal crystal surface/gamma-Graphene composite model, and optimizing the structure of the six-layer metal crystal surface/gamma-Graphene composite model to obtain a metal/gamma-Graphene compositemodel with the lowest total internal energy of atoms. According to the method for modifying electronic performance of gamma-Graphene disclosed by the invention, the damage to the lattice integrity ofgamma-Graphene is avoided; the method is low in calculation cost, simple to operate, high in accuracy, wide in application and good in repeatability; the constructed metal/gamma-Graphene composite model provides a theoretical model and explanation in principle for experimental preparation of related materials and devices.

Description

technical field [0001] The invention belongs to the field of materials science, and in particular relates to a metal / γ-Graphyne composite model and a method for modifying electronic properties of the γ-Graphyne. Background technique [0002] The successful preparation of γ-Graphyne (Graphyne graphyne) has enriched the two-dimensional carbon material. Among them, the γ-Graphyne of γ is a full-carbon molecule with a two-dimensional planar network structure formed by conjugating six benzene rings by diacetylenic bonds. Its sp and sp 2 The bonding method of the hybrid state determines its unique molecular configuration. The unique two-dimensional layered structure makes γ-Graphyne integrate many excellent properties: the mobility of γ-Graphyne film with a thickness of 15nm can reach 100-500cm 2 / (Vs), and the conductivity of γ-Graphyne nanowires is as high as 1.9*10 3 S / m (Siemens / meter), the mobility is 7.1*102cm 2 / (Vs). In semiconductor science, whether it is the study o...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 陈旭辉贠江妮张艳妮杨芷孟庆远余润伟
Owner NORTHWEST UNIV
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