Optoelectronic and thermoelectric response of lead free halide double perovskites Rb2AgPX6 (X = Cl, Br, I) for energy storage applications

• Published in: Optical and quantum electronics Vol. 56; no. 7
• Main Authors: Ali, Farooq, Asghar, Mazia, Waheed, Hafiza Sumaira, Ullah, Hamid, Khan, M. Junaid Iqbal, Anwar, Ghiyas, Amin, Mehran, Wabaidur, Saikh Mohammad, Shin, Young-Han
• Format: Journal Article
• Language: English
• Published: New York Springer US 19-05-2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Computer Communication Networks; Conduction bands; Electrical Engineering; Electro-optics; Electromagnetic absorption; Electron transitions; Energy storage; Lasers; Lead free; Optical Devices; Optics; Optoelectronics; Perovskites; Photonics; Photovoltaic cells; Physics; Physics and Astronomy; Room temperature; Solar cells; Spectra; Thermodynamic properties; Valence band; Thermal properties; Semiconductor; Electronic properties; Optical properties
• ISSN: 1572-817X; 0306-8919; 1572-817X
• DOI: 10.1007/s11082-024-07005-2

In this study, we have thoroughly examined the electro-optics and thermal properties of Rb
2
AgPX
6
(X = Cl, Br, I), using ab-initio simulations. We find the Rb
2
AgPX
6
(X = Cl, Br, I) have lower energies, exhibiting the favorable nature. Furthermore, we find that our studied configuration exhibits ductile nature due to higher Pugh’s ratio. Additionally, the non-negative frequencies in the phonon spectra confirm the dynamical stability of Rb
2
AgPX
6
(X = Cl, Br, I). We observe, an indirect band gap ranging from 0.81 eV to 1.60 eV for Rb
2
AgPX
6
(X = Cl, Br, I) uing mBJ + SOC. Moreover, the optical absorption confirm the electron transitions from the valence band to the conduction band due to sharp peak in the spectra. According to the AM 1.5 spectra, the light absorption occurs below 4.0 eV, showing the applications of Rb
2
AgPX
6
(X = Cl, Br, I) suitable for solar cells. Furthermore, the zT value for Rb
2
AgSbCl
6
is 0.73 and for Rb
2
AgSbBr
6
is 0.76, exhibiting its applicability in the thermal devices at room temperature. Thus, our calculated results could be useful as a basis for future (experimental) studies that investigate the characteristics of Rb
2
AgSbX
6
(where X = Cl, Br, I) in terms of renewable energy devices and applications.