First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications

•Investigation of the structural, phonon, elastic, electronic, transport and optical properties of double perovskites K2TlAsX6 (X = Cl, Br) is done by employing first-principles calculation.•The optimization cures, negative formation energy and positive phonon curves show the stability of the studie...

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Bibliographic Details

Published in:	Materials science & engineering. B, Solid-state materials for advanced technology Vol. 298; p. 116830
Main Authors:	Munir, Junaid, Mursaleen, Inamul, Ghaithan, Hamid M., ul Ain, Qurat, Ahmed Ali Ahmed, Abdullah, Qaid, Saif M.H.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01-12-2023
Subjects:	Density Functional Theory Electronic Properties Mechanical Properties Optical Properties Thermoelectric Response Electronic Properties Thermoelectric Response Mechanical Properties Optical Properties Density Functional Theory
Online Access:	Get full text
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