Electronic, structural and optical features for ternary ZnSnAs2 compound: A first principle’s density functional investigation

Abstract

Abstract Investigation of the electronic structure of ZnSnAs2, a semiconducting ternary compound and its optical properties has been made to showcase its usefulness in the field of photonic devices. The computational electronic property calculations like density of states, energy bands, dielectric tensor’s real and imaginary component and optical properties like absorption coefficient, reflectivity and refraction have been performed using generalized gradient approximation within the full potential linearized augmented plane wave method. Our computations reveal that ZnSnAs2 has a direct band gap of 0.42 eV. Inter-band transitions are the elaboration of the peaks arising from the origin in a dielectric tensor’s imaginary component. The notable intensity lying between energy ranges 3–5 eV in spectra of absorption presents use of such compounds in various optoelectronic devices.