A DFT study of the Optoelectronic properties of Sn1- x A x S (A= Au and Ag) Solar Cell Applications

Abstract

Doping effect of transition metal (TM) atoms on the photovoltaic features of Sn1-xAxS (A= Au and Ag) is investigated theoretically. DFT based calculations are used to explore electronic and optical properties by using full potential linearized augmented plane wave (FP-LAPW) method. Furthermore, generalized gradient (GGA) approximation is applied for the treatment of exchange and correlation potential. Ground state properties of these compounds are calculated by using GGA approximation. Our investigation shows that these compounds are metallic in nature. Origin of atomic/orbital electronic states in the energy band dispersion are explored in detail for S, Sn, Au and Ag from the calculated spectra of density of states. Optical parameters like complex dielectric function are also evaluated by using the information of energy band dispersions along with other associated optical properties like refractive index, optical conductivity, extinction coefficient, absorption coefficient, energy loss function and reflectivity coefficient. This study confirms that these TM based compounds can be used as promising compounds for technological optoelectronic applications having desired properties.