The Tight-Binding Calculation Research of the Silicene Structure

Gen Zong Song; Lin Zhang

doi:10.4028/www.scientific.net/KEM.727.289

Paper Titles

Effect of Structure on Refractive Index for SiO₂-B₂O₃-Ta₂O₅-ZrO₂-Na₂O System Glass
p.265

Thermal Analysis Kinetics of Pd-Doped SiO₂ Organic-Inorganic Hybrid Material
p.272

TiO₂ Nanoparticles Synthesized with Ti(SO₄)₂ as Precursor via the Hydrothermal Method and their Optical Absorption Properties
p.280

Fabrication of g-C₃N₄ Microspheres without Template via Microwave Heating Method
p.284

The Tight-Binding Calculation Research of the Silicene Structure
p.289

Research on the Effect of High-Temperature Melting β-SiC by Raw Materials and Power Supply
p.294

Glutathione-Directed Green Synthesis of Ag Nanoclusters with Highly Fluorescence
p.297

Preparation and Optical Properties Research on Graphene Quantum Dots
p.303

Preparation and Properties of β/α SiC Composite Ceramics
p.309

HomeKey Engineering MaterialsKey Engineering Materials Vol. 727The Tight-Binding Calculation Research of the...

The Tight-Binding Calculation Research of the Silicene Structure

Abstract:

Silicene is a single atomic layer of silicon thin film structure, its structure is similar to the graphene, the hexagonal lattice structure with pleats. In recent years it has aroused widespread concern because of its unique physical properties. In this paper, use the tight-binding method (DFTB) of density functional theory calculation of the variation of silicene structure and structural changes in the bond lengths and bond angles. The results show that for small sized silicene its structure is unstable and relatively large changes. With the increase of the size of silicene, the structure tends to be stable and some structures appear symmetric. When the difference between the X coordinate values of the left and right borders silicene initial structure reaches 38 Å, the structure is completely symmetrical on both sides.

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Key Engineering Materials (Volume 727)

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289-293

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.727.289

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Online since:

January 2017

Authors:

Gen Zong Song, Lin Zhang

Keywords:

Change Regulation, Computer Simulation, Silicene Structure, Tight-Binding (DFTB)

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