First-Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α- and β-SrZrS: Implications for Photovoltaic Applications.

Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first-principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modifications of strontium zirconium sulfide (needle-like α-SrZrS and distorted β-SrZrS phases). Through the analysis of the predicted electronic structures, we show that both α- and β-SrZrS materials are direct band gaps absorbers, with calculated band gaps of 1.