A First-Principles Study on a Graphene-Silicon System

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. (paper)