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ARTICLE

A first-principles investigation of Ba₂CaTeO₆ and Ba₂CaWO₆ compounds for thermoelectric and optoelectronic applications

M. Ishfaq^a, A. Aziz^a, S. A. Aldaghfag^b, S. Noreen^c, M. Zahid^c, M. Yaseen^a,*

a Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan
b Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia
c Department of Chemistry, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan

* Corresponding Author:

Chalcogenide Letters 2024, 21(8), 615-629. https://doi.org/10.15251/CL.2024.218.615

Received 12 May 2024; Accepted 05 August 2024;

Abstract

Herein, structural, optoelectronic, and thermoelectric characteristics of Ba₂CaTeO₆ and Ba₂CaWO₆ oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba₂CaTeO₆ and Ba₂CaWO₆ have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ₁(ω) & ԑ₂(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba₂Ca(Te/W)O₆ at 450 K are 0.76/0.79, respectively. The outcomes of the Ba₂CaTeO₆ and Ba₂CaWO₆ double perovskite show that these materials are potential contenders for UVbased optical and various TE gadgets.

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Keywords

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