Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X=Zn, Cd) double perovskite for energy harvesting

• Published in: Journal of computational chemistry Vol. 44; no. 32; pp. 2442 - 2452
• Main Authors: Samah Al‐Qaisi, Habib Rached, Alrebdi, Tahani A, Bouzgarrou, S, Behera, Debidatta, Mukherjee, Sanat Kumar, Khuili, Mohamed, Mohamed, Adam, Ajay Singh Verma, Ezzeldien, Mohammed
• Format: Journal Article
• Language: English
• Published: New York Wiley Subscription Services, Inc 15.12.2023
• Subjects: Chemical potential; Debye temperature; Ductile-brittle transition; Elastic properties; Electromagnetic absorption; Energy harvesting; Figure of merit; Majority carriers; Optoelectronics; Perovskites; Power factor; Refractivity; Thermoelectricity; Transport properties
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.27209

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2ZnMoO6 is brittle and Ba2CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.