The electronic and optical properties of 3d transition metals doped silicene sheet: A DFT study

Abstract

Based on density functional theory calculations, we study the structural, electronic and optical properties of doped Silicene with 3d-transition metals Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. Optical properties such as dielectric function, refractive index, reflectivity, absorption, electron loss function, and optical conductivity are investigated in both cases of in-plane (⊥) and out of the plane (||) light polarization. Due to the doping of pristine silicene, the intensity of absorption peaks decreases and the maximum absorption peaks become visible in pristine silicene for out of the plane light polarization (||). As light is polarized in-plane (⊥), the maximum absorption peak observed in Cu-doped silicene structure. Our computational results; indicate that the refractive index is anisotropic in both directions for all structures. In order to doping of silicene by transition metals structural, electronic and optical properties of pristine silicene modified. We believe that our results provide a useful strategy for applications in the optoelectronic industries.