First-Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of ?- and ?-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 ?-SrZrS3 and distorted ?-SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both ?- and ?-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 ?- and ?-SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm-1), with the ?-SrZrS3 phase showing stronger absorption than the ?-SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in ?- and ?-SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in ?- and ?-SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

SUBMITTER: Eya HI 

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

REPOSITORIES: biostudies-literature