Simulation method of graphene doped structure

Abstract

The invention discloses a simulation method of a graphene doped structure. The method comprises the following steps of establishing an atom structure model of intrinsic graphene; doping the intrinsicgraphene; optimizing the doped graphene structure; and performing simulation calculation on the structure, the energy band, the state density and the current density of the intrinsic graphene and thedoped graphene by means of a density functional theory and plane wave pseudo-potential method. The method realizes simulation calculation on the structure, the energy band, the state density and the current density of the intrinsic graphene and the Pt / Pd atom doped graphene. The method discloses a fact that the band gap of the graphene can be opened through doping the Pt / Pd atoms into the intrinsic graphene, thereby improving conductivity of the graphene; and through increasing the content of the doping atoms Pt, the band gap of the doped structure can be increased, thereby realizing higher density of the energy band curves and increasing charge transfer degree.

Description

technical field [0001] The invention relates to a simulation method, in particular to a simulation method of a graphene doped structure. Background technique [0002] With the development of science and technology, earth-shaking changes have taken place in society, and the types and application fields of gases are continuously expanding. Many of them are flammable, explosive, poisonous and harmful gases, which lead to people's life and work. Sites are often exposed to hazardous gases, so it is particularly important to effectively monitor and control these gases. Gas sensors are widely used in the detection of toxic and harmful gases in industrial construction and public places, ensuring the safety of human production and life. Among them, graphene gas sensor has become the focus of researchers' research because of its low equipment cost, simple device fabrication, and high sensitivity. [0003] Intrinsic graphene is a two-dimensional carbon atom material with excellent el...

AI Technical Summary

Problems solved by technology

[0004] A large number of studies have shown that due to the chemical inertness of carbon atoms in graphene, the adsorption of intrinsic graphene to gas molecules is relatively weak, which cannot meet people's requirements, especially the adsorption of some reducing gases is not strong enough, which is It is not conducive to the detection of gas molecules by graphene

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