Density functional study of AgScO2: Electronic and Optical properties

Abstract

This paper focusses on the electronic and optical properties of scandium-based silver delafossite (AgScO2) semiconductor. The density functional theory (DFT) in the framework of full potential linearized augmented plane wave (FP-LAPW) scheme has been used for the present calculations with local density approximation (LDA) and generalized gradient approximation (GGA). Electronic properties deal with energy bands and density of states (DOSs), while optical properties describe refractive index and absorption coefficient. The energy bands are interpreted in terms of DOSs. The computed value of band gap is in agreement with that reported in the literature. Our results predict AgScO2 as indirect band-gap semiconductor. Our calculated value of the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of AgScO2 in solar cells and flat panel liquid crystal display as a transparent top window layer.