Simulation method of graphene doped structure

A simulation and graphene technology, applied in the field of simulation, can solve the problems of insufficient adsorption of reducing gas, unfavorable graphene detection, unreachable, etc., to improve electronic characteristics, reduce errors, and increase the degree of charge transfer. Effect

Active Publication Date: 2019-08-23
NANJING UNIV OF POSTS & TELECOMM
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  • Abstract
  • Description
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  • Application Information

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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, wh

Method used

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  • Simulation method of graphene doped structure
  • Simulation method of graphene doped structure
  • Simulation method of graphene doped structure

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Experimental program
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Embodiment 1

[0036] In this embodiment, simulation software is used to simulate and calculate the structure and energy band, density of state, and charge density of the intrinsic graphene after doping.

[0037] A graphene cell with a lattice constant of 0.246nm is selected and expanded into a 3×3×1 graphene supercell. There are 18 carbon atoms in the supercell, and the thickness of the vacuum layer in the C direction is taken as To avoid interlayer interference of graphene.

[0038] Three doping sites on pristine graphene, located on the C-C bridge, directly above the C, and holes in the lattice, were studied. Doped graphene was optimized using an automated optimization method. The calculation results show that the energy of doping graphene is minimal when the dopant atoms are located above C, so the dopant atoms are introduced by substituting C atoms.

[0039] The exchange correlation between electrons can be corrected by the PBE function under the generalized gradient approximation me...

Embodiment 2

[0044] In this embodiment, the structure and energy band, density of state, and charge density of intrinsic graphene after doping Pt atoms are simulated and calculated. Simulations were carried out for doping one, two, and three Pt atoms, and they were recorded as Pt 1 -Gra, Pt2 -Gra, Pt 3 -Gra. get Pt 1 -Gra, Pt 2 -Gra, Pt 3 -Gra structure, energy band, density of state, charge density distribution diagram.

[0045] The simulation steps and method of this embodiment are the same as those of Embodiment 1.

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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...

Claims

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Application Information

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IPC IPC(8): G16C20/20G16C20/30
CPCG16C20/20G16C20/30Y02E60/00
Inventor 李卫王琳琳蔡云潘沛锋冯烨赵建胜郝文斌陈剑锋
Owner NANJING UNIV OF POSTS & TELECOMM
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