First-principles study of novel Cs₃SCl anti-perovskite and performance assessment of solar cell structures with different hole transport layers and back contact metals.

Authors

Md Earshad Ali, Anis Attour, Md Nobiul Islam, Karim Kriaa, Md Azizur Rahman, S AlFaify, Noureddine Elboughdiri

Published in

RSC advances. Jul 29, 2026. Epub Jul 29, 2026.

Abstract

Anti-perovskite materials have recently gained special importance for environmentally friendly, lead-free, and low-cost renewable energy technologies. In this study, the structural, electronic, dynamic, thermodynamic, mechanical, optical, and photovoltaic properties of Cs₃SCl anti-perovskite are analyzed in detail by density functional theory (DFT) and an SCAPS-1D simulator. The results show that Cs₃SCl is thermodynamically, dynamically, and mechanically stable, with a ductile nature due to its B/G ratio of 2.03. The electronic band structure analysis identified the compound as a direct bandgap semiconductor, with bandgaps of 1.185 eV and 2.051 eV obtained by GGA-PBE and HSE06 methods, respectively. This suitable bandgap is highly favorable for visible light absorption. Optical analysis shows that Cs₃SCl exhibits high absorption coefficients of about (2.6-0.2) × 10⁵ cm^-1 in the ultraviolet, visible, and near-infrared regions. In addition, its favorable refraction, low reflectivity, and excellent dielectric properties further strengthen its potential for solar energy harvesting, charge-carrier generation, and optoelectronic applications. A fully lead-free Al/FTO/SnS₂/Cs₃SCl/HTL/Se solar cell was designed and optimized to evaluate the photovoltaic potential of the material. After systematic optimization of the hole transport layer (HTL), back-contact metal, device temperature, absorber layer thickness, defect density, and shallow acceptor density, the Cu₂Te-based device exhibited the highest performance. At a 0.750 µm absorber layer thickness, 1 × 10¹⁵ cm^-3 defect density, and 1 × 10¹⁷ cm^-3 shallow acceptor density, the device achieves an open-circuit voltage of 0.752 V, a short-circuit current density of 39.23 mA cm^-2, a fill factor of 84.43%, and a power conversion efficiency of 24.92%. Overall, these results indicate that Cs₃SCl is a highly promising material for future generations of high-efficiency, environmentally friendly solar cells, visible-light-dependent photocatalytic technologies, and advanced optoelectronic devices.

PMID:
42529773
Bibliographic data and abstract were imported from PubMed on 30 Jul 2026.

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