First-principles investigation of the structural, elastic, electronic, and optical properties of α– and β–SrZrS3: implications for photovoltaic applications

Eya, Henry Igwebuike, Ntsoenzok, Esidor and Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 2020. First-principles investigation of the structural, elastic, electronic, and optical properties of α– and β–SrZrS3: implications for photovoltaic applications. Materials 13 (4) , 978. 10.3390/ma13040978

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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 the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–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 α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	MDPI
ISSN:	1996-1944
Funders:	EPSRC
Date of First Compliant Deposit:	24 February 2020
Date of Acceptance:	28 January 2020
Last Modified:	05 May 2023 00:13
URI:	https://orca.cardiff.ac.uk/id/eprint/129932

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