Density functional theory investigations of structural, elastic, optoelectronic and thermoelectric properties of the lead-free niobium-based double perovskite oxides (Ba/Sr/Ca)2GaNbO6: Materials for optoelectronic devices

• Published in: Indian journal of physics Vol. 97; no. 14; pp. 4233 - 4245
• Main Authors: Bendjilali, Hadjer, Gheriballah, Slimane, Chahed, Abbes, Rozale, Habib, Bousahla, Mohammed Nadir
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.12.2023; Springer Nature B.V
• Subjects: Approximation; Astrophysics and Astroparticles; Barium; Calcium; Density functional theory; Ductile-brittle transition; Elastic properties; Electrical resistivity; Electronic properties; Figure of merit; Investigations; Lead free; Mathematical analysis; Mechanical properties; Niobium; Optical properties; Optoelectronic devices; Original Paper; Oxides; Parameters; Perovskites; Physics; Physics and Astronomy; Plane waves; Power factor; Relaxation time; Seebeck effect; Strontium; Thermal conductivity; Thermoelectric materials; Density functional theory; Exchange-correlation potential; Optoelectronic properties; Oxide double perovskites; Figure of merit
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-023-02758-0

Lately, the double perovskite oxide compounds have been proven as promising materials for thermoelectric and optoelectronic technologies. In this paper; the structural, electronic, elastic and mechanical, optical and thermoelectrical properties of niobium-based double perovskite oxides (Ba/Sr/Ca) 2 GaNbO 6 are studied using density functional theory instructions through the full potential linearized augmented plane waves (FP-LAPW) using Wien2k code. The Perdew–Burke–Ernzehof (PBE-GGA) generalized gradient approximation and the modified Becke–Johnson potential (GGA-mBJ) are used to describe the exchange–correlation interaction energy and potential. The optimized structural parameters report that the cubic F m 3 ¯ m (225) symmetry with a nonmagnetic (NM) state is the most stable structure, also the elastic and mechanical properties indicate that the Sr 2 GaNbO 6 and Ca 2 GaNbO 6 compounds have a ductile nature whereas the Ba 2 GaNbO 6 shows a brittle character.The band structure and density of states are estimated for electronic characteristics using (GGA-mBJ), proving the semiconductor nature, with direct band gap values of 3.41, 3.69 and 3.83 eV for Ba 2 GaNbO 6 , Sr 2 GaNbO 6 and Ca 2 GaNbO 6 , respectively. Outstanding optical responses provided that the three oxides perovskites (Ba/Sr/Ca) 2 GaNbO 6 are suitable candidates for use in optoelectronic devices. Finally, the efficient thermoelectric has been investigated by computing parameters like Seebeck coefficient, electrical conductivity, thermal conductivity, the figure of merit, and power factor with semiclassical Boltzmann theory and constant relaxation time approximation as implemented in BoltzTraP code, the obtained results show that the investigated double perovskite oxides could be a good applicant for thermoelectric applications.