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journal article·2024-08-19Open access

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

Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan, M. Ishfaq, A. Aziz, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan, S. A. Aldaghfag, Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia, S. Noreen, Department of Chemistry, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan, M. Zahid, Department of Chemistry, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan, M. Yaseen, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan

Chalcogenide Letters· Volume 21· Issue 8
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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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Electronic materials

OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Electronic and Structural Properties of Oxides · Advanced Condensed Matter Physics

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