Theoretical exploration of As-based mixed halide double perovskites A ₃ AsI ₆ (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

Muhammad Yar Khan; S. S. A. Shah; It Ee Lee; Qamar Wali; Tariq Usman; Yang Mu; Azim Khan; Abdullah Al Souwaileh

doi:10.1039/d5ra06050h

January 1, 2026RSC AdvancesOpen Access

Theoretical exploration of As-based mixed halide double perovskites A ₃ AsI ₆ (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

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Key Points

The aim is to explore the potential of As-based mixed halide double perovskites for use in solar cells.
Utilized density functional theory to analyze material properties
Investigated structural, electronic, optical, and photovoltaic characteristics
Focused on As-based double perovskites A3AsI6 for A = K, Rb, Cs
Identified promising candidates for high-efficiency solar cells
Revealed favorable photovoltaic characteristics across the materials studied

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Implication

Theoretical analysis evaluates photovoltaic properties in As-based double perovskites, suggesting high-efficiency candidates.

Abstract

Density functional theory (DFT) is used to study the structural, electronic, optical, and photovoltaic properties of As-based double perovskites A 3 AsI 6 (A = K, Rb, Cs), identifying promising candidates for high-efficiency solar cells.

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Khan et al. (2026) studied this question.

synapsesocial.com/papers/69be35606e48c4981c6738c2 https://doi.org/10.1039/d5ra06050h

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Theoretical exploration of As-based mixed halide double perovskites A ₃ AsI ₆ (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

Key Points

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Implication

Abstract

Discussion

Cite This Study

Theoretical exploration of As-based mixed halide double perovskites A ₃ AsI ₆ (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

Key Points

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Implication

Abstract

Discussion

Cite This Study

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