摘要
The electronic and optical properties of graphene monoxide,a new type of semiconductor material,are theoretically studied by first-principles density functional theory.The calculated band structure shows that graphene monoxide is a semiconductor with a direct band gap of 0.95 eV.The density of states of graphene monoxide and the partial density of states for C and O are given to understand the electronic structure.In addition,we calculate the optical properties of graphene monoxide,including the complex dielectric function,absorption coefficient, complex refractive index,loss-function,reflectivity and conductivity.These results provide a physical basis for potential application in optoelectronic devices.
The electronic and optical properties of graphene monoxide,a new type of semiconductor material,are theoretically studied by first-principles density functional theory.The calculated band structure shows that graphene monoxide is a semiconductor with a direct band gap of 0.95 eV.The density of states of graphene monoxide and the partial density of states for C and O are given to understand the electronic structure.In addition,we calculate the optical properties of graphene monoxide,including the complex dielectric function,absorption coefficient, complex refractive index,loss-function,reflectivity and conductivity.These results provide a physical basis for potential application in optoelectronic devices.
基金
supported by the National Natural Science Foundation of China(Nos.11047108,11147197,11005003)
the Research Project of Basic and Cutting-Edge Technology of Henan Province,China(No.112300410183)
the Education Department of Henan Province, China(No.2011B140002)
