First-principles investigation of optoelectronic properties of novel SnS2 with a cubic structure

Abstract

Using the density functional theory (DFT), some of the electronic (density of states, energy band structure) and optical properties (dielectric function, refractive index, energy loss function) of the novel discovered SnS2 in the cubic structure, have been investigated. The calculations have been performed using the FP-LAPW method. The electronic results reveal that SnS2 in the cubic structure like to SnS2 in the trigonal structure is a semiconductor with an indirect band gap of 1.724 eV which the obtained band gap is in good agreement with experimental band gap of 1.7 eV–1.9 eV. In the optical properties, the real and imaginary parts of the dielectric function have been explored. The calculated optical band gap of 2.27 eV is close to the experimental optical band gap of SnS2 in the cubic structure. The plasmon energy of 19.60 eV has been calculated for this compound. A Sellmeier dispersion relation has been presented for the variation of the refractive index.