@Article{CL.2024.218.615,
AUTHOR = {M. Ishfaq, A. Aziz, S. A. Aldaghfag, S. Noreen, M. Zahid, M. Yaseen},
TITLE = {A first-principles investigation of Ba<sub>2</sub>CaTeO<sub>6</sub> and Ba<sub>2</sub>CaWO<sub>6</sub> compounds for thermoelectric and optoelectronic applications},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {8},
PAGES = {615--629},
URL = {http://www.techscience.com/CL/v21n8/64941},
ISSN = {1584-8663},
ABSTRACT = {Herein, structural, optoelectronic, and thermoelectric characteristics of Ba<sub>2</sub>CaTeO<sub>6</sub> and 
Ba<sub>2</sub>CaWO<sub>6</sub> 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. Ba<sub>2</sub>CaTeO<sub>6</sub> and Ba<sub>2</sub>CaWO<sub>6</sub> have mBJ computed bandgaps 
of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric 
constants (ԑ<sub>1</sub>(ω) & ԑ<sub>2</sub>(ω)) and other related parameters are computed. The thermoelectric 
(TE) parameters were examined using the BoltzTraP package. The ZT values of 
Ba<sub>2</sub>Ca(Te/W)O<sub>6</sub> at 450 K are 0.76/0.79, respectively. The outcomes of the Ba<sub>2</sub>CaTeO<sub>6</sub> and 
Ba<sub>2</sub>CaWO<sub>6</sub> double perovskite show that these materials are potential contenders for UVbased
 optical and various TE gadgets.},
DOI = {10.15251/CL.2024.218.615}
}