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<p>Double perovskite oxides are emerging materials for solar cells and thermal energy conversion applications. This paper comprehensively investigates the electronic, mechanical, optical, and thermoelectric characteristics of Ba<sub>2</sub>CaMO<sub>6</sub> (M = S/Se). The tolerance factors (0.95, 0.92) ensure structural stability. The mechanical and thermodynamic stabilities are assured by Born stability criteria, formation energy (– 1.73&#xa0;eV,– 1.49&#xa0;eV), and ab initio molecular dynamics. The Possion and Pugh ratios are calculated for ductile and brittle nature. The large Debye and melting temperature with ultralow thermal conductivity (0.49, 0.48)w/mK are also reported. The band gaps are 1.58&#xa0;eV and 1.77&#xa0;eV which fall the absorption bands in the visible zone of the electromagnetic spectrum. The density of states analysis shows that the electron’s transition recombination occurs among Ba/Ca/O p-states of Ca/S/Se p-states. Furthermore, the optical characteristics are illustrated by dielectric constants, refractive index, absorption, and light reflection. The large electrical conductivity and Seebeck coefficient with minimal thermal conductivity boost their thermoelectric performance. The figure of merits 0.76, and 0.78 at room temperature are calculated, showing their equal importance of thermoelectric generators.</p>

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Study of Electronic, Optical, Mechanical, and Thermoelectric Aspects of Double Perovskite Oxides Ba2CaMO6 (M = S/Se) for Solar Cells and Transport Applications

  • 期刊论文

  • 发表日期：

    2025年5月6日

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  • Hind Albalawi

摘要

Double perovskite oxides are emerging materials for solar cells and thermal energy conversion applications. This paper comprehensively investigates the electronic, mechanical, optical, and thermoelectric characteristics of Ba2CaMO6 (M = S/Se). The tolerance factors (0.95, 0.92) ensure structural stability. The mechanical and thermodynamic stabilities are assured by Born stability criteria, formation energy (– 1.73 eV,– 1.49 eV), and ab initio molecular dynamics. The Possion and Pugh ratios are calculated for ductile and brittle nature. The large Debye and melting temperature with ultralow thermal conductivity (0.49, 0.48)w/mK are also reported. The band gaps are 1.58 eV and 1.77 eV which fall the absorption bands in the visible zone of the electromagnetic spectrum. The density of states analysis shows that the electron’s transition recombination occurs among Ba/Ca/O p-states of Ca/S/Se p-states. Furthermore, the optical characteristics are illustrated by dielectric constants, refractive index, absorption, and light reflection. The large electrical conductivity and Seebeck coefficient with minimal thermal conductivity boost their thermoelectric performance. The figure of merits 0.76, and 0.78 at room temperature are calculated, showing their equal importance of thermoelectric generators.