Investigations of the Structural, Mechanical and Optoelectronic Attributes of Rb2TlB′I6 (B′ = As, Ga) Double Perovskites for Photovoltaics

• Published in: Journal of inorganic and organometallic polymers and materials Vol. 34; no. 9; pp. 3984 - 3994
• Main Authors: Jamil, Muhammad, Ain, Quratul, Munir, Junaid, Murtaza, Hudabia, Ghaithan, Hamid M., Aldwayyan, Abdullah S., Ahmed, Abdullah Ahmed Ali, Qaid, Saif M. H.
• Format: Journal Article
• Language: English
• Published: New York Springer US 2024; Springer Nature B.V
• Subjects: Brief Report; Chemistry; Chemistry and Materials Science; Computation; Crystal structure; Debye temperature; Density functional theory; Ductile-brittle transition; Elastic properties; Energy conversion efficiency; Energy gap; Free energy; Heat of formation; Incident light; Inorganic Chemistry; Mechanical properties; Optical properties; Optoelectronics; Organic Chemistry; Perovskites; Photovoltaic cells; Polymer Sciences; Rubidium; Solar cells; Structural stability; Visible spectrum; Wien2K; Density functional theory; Photovoltaic application; Halide perovskites
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-024-03051-1

Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials’ potential as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects of halide perovskites Rb
2
TlAsI
6
and Rb
2
TlGaI
6
is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson potential is employed to treat the exchange–correlation effects. A computed tolerance factor, octahedral tilting, and formation energy ensure the structural and thermodynamic stability of given structures. Three independent elastic constants and mechanical properties were computed using the Thomas Charpin method. Ductile nature of Rb
2
TlAsI
6
and brittle nature for Rb
2
TlGaI
6
is revealed from computed mechanical attributes. The Debye temperature for Rb
2
TlGaI
6
(171.32 K) is noted higher than Rb
2
TlAsI
6
(144.53 K). Electronic properties revealed a direct bandgap (1.09 eV) for Rb
2
TlAsI
6
and an indirect bandgap (1.2 eV) for Rb
2
TlGaI
6
. Optical properties indicate high polarization and absorption of incident light, which is suitable for photovoltaic applications in the visible spectrum.