First-Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α- and β-SrZrS3: Implications for Photovoltaic Applications.

ABSTRACT: 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-SrZrS3 and distorted β-SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α- and β-SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse-reflectance measurements. A strong light absorption in the visible region is predicted for the α- and β-SrZrS3, as reflected in their high optical absorbance (in th

SUBMITTER: Eya HI 

PROVIDER: S-EPMC7079647 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature