DFT Analysis of Ba2NbRhO6: A Promising Double Perovskite for Sustainable Energy Applications

• Published in: Journal of inorganic and organometallic polymers and materials Vol. 35; no. 2; pp. 978 - 993
• Main Authors: Belhachi, Soufyane, Al-Qaisi, Samah, Samah, Saidi, Rached, Habib, Zaman, Abid, Alrebdi, Tahani A., Boutramine, Abderrazak, Erum, Nazia, Ahmed, R., Verma, Ajay Singh
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.02.2025; Springer Nature B.V
• Subjects: Absorptivity; Chemistry; Chemistry and Materials Science; Density functional theory; Electrical resistivity; Figure of merit; Inorganic Chemistry; Optical properties; Organic Chemistry; Perovskites; Plane waves; Polymer Sciences; Power factor; Refractivity; Room temperature; Seebeck effect; Thermoelectricity; Solar cells; Optoelectronics; Double perovskites, Thermoelectric properties; Absorption coefficients; Figure of merit
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-024-03336-5

Our study employed the full-potential linearized augmented plane wave (FP-LAPW) approach within the density functional theory (DFT) framework to examine the fundamental characteristics of the Ba 2 NbRhO 6 double perovskite. Our computed results align well with experimental measurements. The phonon dispersion relation confirmed the thermodynamic stability of Ba 2 NbRhO 6 , showing positive frequencies throughout. Structurally, the material is dominantly covalently bonded and mechanically predicted to be brittle. Electronic property analysis revealed an indirect band gap of 1.83 eV. The optical properties indicated a significant response in the ultraviolet and visible light spectra, with an absorption coefficient peaking at 200 × 10 4 cm −1 at 12 eV, an optical conductivity reaching up to 7575 Ω - 1 cm - 1 at 5.35 eV, and a refractive index peaking at 3.3 at 3.4 eV. The material also exhibited a reflectivity of 0.74 at 13.5 eV. Thermoelectric properties, including power factor, electrical conductivity, and Seebeck coefficient, were also determined, with a notable Figure of Merit of 0.76 at room temperature and a power factor of 84.43 W K −2 m −1 s −1 at 700 K. These results suggest that Ba 2 NbRhO 6 has considerable potential for application in thermoelectric devices.