A First-Principles Study on a Graphene-Silicon System

2018 International Conference on Advanced Materials, Intelligent Manufacturing and Automation

材料科学;机械制造;运输工程

Zhou, Feng^1 ; Liao, Ningbo^1

College of Mechanical and Electrical Engineering, Wenzhou University, Wenzhou

325035, China^1

关键词: Anode material for lithium ion batteries;    Computational work;    Density of state;    First-principles study;    LIB anodes;    Special structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/382/2/022056/pdf
DOI  :  10.1088/1757-899X/382/2/022056

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Graphene and Silicon both are promising anode material for lithium-ion batteries, which has attracted considerable attention. The structure of Graphene-Silicon (Gra/Si) system has been investigated using density functional theory (DFT). We calculated the band structure, density of states (DOS) and electron density of the Gra/Si hybrid system. Our results show that the carbon component in the Gra/Si composites can enhance the conductivity of the whole material, and this special structure is promising to be applied in Li-ion batteries and other fields, such as sensing, catalysis and supercapacitors. The fundamental findings from this computational work will contribute to a better understanding of the properties and performance of Gra/Si system as LIB anode materials.