Density functional theory study on the electronic structure and optical properties of S absorbed graphene

The effect of bend angle on the stability, electronic structure and optical properties of S absorbed graphene system is studied by using density functional theory based on the first - principles. Within the scope of the current study, it is found that the C atoms which are closest to the S atom are pulled up, the graphene plane is distorted, and the band gap of the graphene is opened, which changes graphene from quasi-metal to semiconductors. Bending deformation decreases the structural stability of S atom adsorbed on graphene system. The adsorption energy decreases with the increase of bending angle. After the intrinsic graphene is bent, the band gap is opened, and the bandgap increases with the bending angle. When the bending angle is between 0°-20°, it still corresponds to the quasi-metal property. When the bending angle increases to 25°, it gradually changes from small bandgap semiconductor to medium bandgap semiconductor. The band gap of graphene adsorbed S atom system decreases with the increase of the bending angle, and it always corresponds to medium bandgap semiconductors. When the angle is increased to 30°, the system loses its stability. The rate of increase of absorption coefficient increases with the increase of bending angle. The deformation causes the maximum absorption peak and the maximum reflection peak of the system to red shift, and the degree of red shift increases with the increase of the bending angle.