Study of optical, thermoelectric, and mechanical behaviors of double perovskites Cs 2 SnVX 6 (X = Cl, Br, I) for renewable energy
Year: 2024
Type: article
Abstract: Double perovskites are emerging materials for solar cells and renewable energy applications. Here this research emphasizes the optical, transport, and mechanical characteristics of Cs 2 SnVX 6 (X = Cl, Br, I) for renewable energy. The structural and dynamic stabilities of these double perovskites in the cubic phase have been ensured by the tolerance factor (0.94, 0.93, 0.91) and the ab initio molecular dynamic (AIMD) simulation. Furthermore, formation energy and elastic constants have also been reported, which provide evidence of thermodynamic and mechanical stability. The band gaps analyzed by TB-mBJ potential are 1.48 eV, 1.29 eV, and 0.22 eV for the Cs 2 SnVCl 6 , Cs 2 SnVBr 6 , and Cs 2 SnVI 6 , respectively. The band gap of Cs 2 SnVBr 6 is standard for solar cells. The absorption band exists in the visible to infrared zone, with minimal optical losses. The transport behavior has been addressed through the BoltztraP code, whose large thermoelectric performance has been confirmed by the figure of merit (1.10, 0.90, 0.65) at 300 K, and ultralow lattice thermal conductivity. From mechanical analysis, it is assumed that Cs 2 SnVCl 6 has a ductile nature (B/G = 2.0) while Cs 2 SnVBr 6 and Cs 2 SnVI 6 have a brittle nature (B/G = 1.26, 0.94). Moreover, their hardness, large Debye, and melting temperature are also important for device fabrication.
Source: Physica Scripta
Authors: Abeer Mera, Syed Awais Rouf, Ayman S Alofi, Q Mahmood
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,285
Award: G3475822505
OpenAlex ID: W4405931978