DFT study of the effect of injecting Lithium atom on electronic and optical properties of the C60

Abstract

In this study, electronic and optical properties of the fullerene (C60) and the C60 with a Lithium atom inside (Li@C60) were investigated using the density functional theory calculations (DFT). We focus on such of these two carbon materials by reason of the appealing interest in the next generation of optoelectronic devices. The CASTEP code is used to optimize and calculate electronic and optical properties of the C60 and the Li@C60. The injection of a single Li atom inside the C60 cage leads to a decrease in its bandgap from 0.087 to 0.014 eV and changes the total density of states (TDOS), absorption coefficient, dielectric function, and refractive index. The peaks of the TDOS around the fermi level are very weak of these two materials. The existence of Li atom inside the C60 structure is highly influenced its electronic and optical properties. These results suggest the potential usage of alkali metals for controlling electronic and optical properties of the C60 material.