Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

Abstract

The electronic structure and optical properties of Fe-doped SnS₂ were investigated using first-principle calculations. The results suggest that Fe-doped SnS₂ is a half-metal and its band gap decreases due to the Fe doping, which leads to a red shift in the absorption edges. The enhancement of the absorption efficiency in the low energy region is also observed. Furthermore, the absorption coefficient in the visible region increases monotonically with an increase in Fe doping concentration (0% ≤ x ≤ 12.5%), whereas the intensity of the additional peaks in the infrared region increases with small doping concentrations (less than x = 8.33%) and decreases with heavy doping.