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Article

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

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Department of Material Science and Engineering, African University of Science and Technology, Km 10 Airport Road, Galadimawa, Abuja F.C.T. 900107, Nigeria
2
CEMHTI–CNRS Site Cyclotron, 3A rue de la Férollerie, 45071 Orléans, France
3
The School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, UK
*
Author to whom correspondence should be addressed.
Materials 2020, 13(4), 978; https://doi.org/10.3390/ma13040978
Received: 11 January 2020 / Revised: 23 January 2020 / Accepted: 28 January 2020 / Published: 21 February 2020
(This article belongs to the Section Energy Materials)
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. View Full-Text
Keywords: earth–abundant materials; chalcogenide perovskites; Solar cell; Density Functional Theory; Optoelectronic properties earth–abundant materials; chalcogenide perovskites; Solar cell; Density Functional Theory; Optoelectronic properties
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MDPI and ACS Style

Eya, H.I.; Ntsoenzok, E.; Dzade, N.Y. First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications. Materials 2020, 13, 978. https://doi.org/10.3390/ma13040978

AMA Style

Eya HI, Ntsoenzok E, Dzade NY. First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications. Materials. 2020; 13(4):978. https://doi.org/10.3390/ma13040978

Chicago/Turabian Style

Eya, Henry I., Esidor Ntsoenzok, and Nelson Y. Dzade 2020. "First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications" Materials 13, no. 4: 978. https://doi.org/10.3390/ma13040978

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