Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

• Published in: Optical and quantum electronics Vol. 56; no. 3
• Main Authors: Boutramine, Abderrazak, Al-Qaisi, Samah, Samah, Saidi, Iram, Nazia, Alrebdi, Tahani A., Bouzgarrou, Sonia, Verma, Ajay Singh, Belhachi, Soufyane, Sharma, Ramesh
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.03.2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Clean energy; Computer Communication Networks; Density functional theory; Elastic properties; Electrical Engineering; Free energy; Heat of formation; Lasers; Lead free; Optical Devices; Optics; Optoelectronic devices; P-type semiconductors; Perovskites; Photonics; Photovoltaic conversion; Physics; Physics and Astronomy; Refractivity; Thermoelectricity; Optoelectronic; Solar cells applications; Thermodynamic stability; Figure of merit; Thermoelectric performance
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-024-06344-4

In this study, the density functional theory (DFT) is employed to investigate the structural, elastic, optoelectronic, and thermoelectric (TE) properties of K 2 NaSbZ 6 (Z = Br, I) halide double perovskites (HDPs). The evaluated second-order elastic constants and formation energy analysis confirm that the studied HDPs are cubic, stable, and ductile. The electronic band structure calculations disclose that both compounds are determined to be p-type semiconductors with indirect band gaps of 3.20 eV and 2.40 eV for K 2 NaSbZ 6 (Z = Br, I), respectively. The optical features demonstrate the prominent role of the present HDPs in photovoltaic conversion and optoelectronic devices. In the visible region, both HDPs exhibit high optical absorption (> 10 5 cm −1 ) with excellent refractive index. Furthermore, the studied TE properties show that for both HDPs, n-type doping is more suitable for improving their TE performances. Therefore, the present study would be beneficial for emerging optoelectronic and TE technologies.