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Accurate First-Principles Evaluation of Structural, Electronic, Optical and Photocatalytic Properties of BaHfO3 and SrHfO3 Perovskites
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan.
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan.
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan.
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan.
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2022 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 892, article id 162071Article in journal (Refereed) Published
Abstract [en]

A reliable first-principles account of experimentally observed physical properties of perovskite oxides is crucial for realizing their employment in electronic and optical devices. In this context, SCAN meta-GGA functional of DFT offers good approximation for the exchange-correlation energy; facilitating accurate determination of structural and energetic properties. However, SCAN is unable to reproduce electronic and optical properties of wide bad gap materials. In the present study, we report systematic DFT calculations to show that structural, energetic, electronic and optical properties of hafnium based BaHfO3 and SrHfO3 perovskite oxides can be accurately determined through a combine application of SCAN and Tran-Blaha modified Becke-Johnson (TB-mBJ) meta-GGAs. The structural and energetic properties computed using SCAN functional for both BaHfO3 and SrHfO3 are found to be in good agreement with experimental data; achieving a level of accuracy comparable to computationally expansive hybrid DFT calculations. On the other hand, TB-mBJ calculated band gaps computed using the SCAN optimized lattice parameters provide better agreement with experimental data at a low computational cost. The optical properties, band edge potentials and effective masses of the charge carriers in BaHfO3 and SrHfO3 are also computed to examine the combined application of SCAN and TB-mBJ meta-GGAs in predicting the photocatalytic performance of these wide band gap materials. Our results clearly show that the combination of the two meta-GGAs provide a computationally economical route for evaluating the photocatalytic performance of alkaline-earth metal hafnates.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 892, article id 162071
Keywords [en]
Photocatalysis, Perovskite oxides, Density functional theory, Electronic properties, Optical properties
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-87193DOI: 10.1016/j.jallcom.2021.162071ISI: 000705008000003Scopus ID: 2-s2.0-85115975628OAI: oai:DiVA.org:ltu-87193DiVA, id: diva2:1596802
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsSwedish Research Council, 2018-05973
Note

Validerad;2021;Nivå 2;2021-10-01 (alebob);

Forskningsfinansiär: Higher Education Commission of Pakistan (7107/Punjab/NRPU/R&D/HEC/2017); “Research Centre of Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University

Available from: 2021-09-23 Created: 2021-09-23 Last updated: 2021-11-29Bibliographically approved

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Abbas, Ghulam GilaniAlay-e-Abbas, Syed Muhammad

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