Electro-optical and thermoelectric properties of perovskite CsKAgBiX6(X=Cl,Br,I): A DFT study

This study has reported electro-optical and thermoelectric properties of double-double perovskite CsKAgBiX6 compound in the cubic structure using density functional theory (DFT) computed using Quantum ESPRESSO software. The structural optimization was performed by the Birch-Murnaghan equation of sta...

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Bibliographic Details
Published in:Computational Condensed Matter 2024-03, Vol.38, Article e00878
Main Authors: Adegboyega, Anthony B., Olopade, Muteeu A., Ogungbemi, Kayode I., Balogun, Rilwan O.
Format: Article
Language:English
Subjects:
Density functional theory
Double-double perovskite
Optical properties
Scintillation material
Thermoelectric device
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Summary:This study has reported electro-optical and thermoelectric properties of double-double perovskite CsKAgBiX6 compound in the cubic structure using density functional theory (DFT) computed using Quantum ESPRESSO software. The structural optimization was performed by the Birch-Murnaghan equation of state and the electronic properties indicate that the compounds are semiconductors with an indirect band gap of 1.5 eV, 2.1 eV and 2.6 eV for CsKAgBiI6, CsKAgBiBr6 and CsKAgBiCl6 respectively. The optical properties of these compounds are in the range of 0–15 eV, with high absorption coefficient increasing to the ultraviolet region. The thermoelectric properties are evaluated as a function of chemical potential at different temperatures, and the figure of merit obtained is 1.00 for CsKAgBiBr6 and CsKAgBiCl6 while that of CsKAgBiCl6 is 0.96 at room temperature. These results show that the compounds are reliable materials and candidate for Photovoltaics, radiation detector materials, as well as for thermoelectric applications.
ISSN:2352-2143
2352-2143
DOI:10.1016/j.cocom.2023.e00878