First-principles study of lead-free A ₃ InX ₆ (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties

Rifat Rafiu; Md. Sakib Hasan; Imtiaz Ahamed Apon; Md. Azizur Rahman; Mohamed Benghanem; Amnah Mohammed Alsuhaibani; Moamen S. Refat; Noureddine Elboughdiri

doi:10.1039/d6ra00473c

January 1, 2026RSC AdvancesOpen Access

First-principles study of lead-free A ₃ InX ₆ (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties

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Key Points

This research aims to explore lead-free perovskites as stable alternatives to traditional materials in photovoltaic applications.
Conducted a first-principles study of A3 InX6 perovskites with A = Rb, Cs and X = Cl, Br, I.
Evaluated the materials' structural, electronic, optical, and mechanical properties.
Identified key structural and electronic features of the lead-free perovskites.
Demonstrated the potential of these materials for use in photovoltaic applications as environmentally benign options.

Implication

First-principles study reveals mechanical and optical properties of lead-free perovskites, suggesting environmentally benign alternatives for photovoltaics.

Abstract

The development of environmentally benign and stable alternatives to lead-based perovskites remains a key challenge for next-generation photovoltaic materials.

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Cite This Study

Rafiu et al. (2026) studied this question.

synapsesocial.com/papers/69f154a4879cb923c4944c17 https://doi.org/10.1039/d6ra00473c

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First-principles study of lead-free A ₃ InX ₆ (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles study of lead-free A ₃ InX ₆ (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties

Key Points

Implication

Abstract

Discussion

Cite This Study

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