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In relation to this article, we declare that there is no conflict of interest.
Publication history
Received July 15, 2025
Revised October 24, 2025
Accepted November 6, 2025
Available online February 25, 2026
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Design of In³⁺-Doped Cs₂AgBiCl₆ Lead-Free Halide Double Perovskite with Efficient Visible Absorption

College of Engineering, Jilin Normal University 1School of Chemical and Environmental Engineering, Changchun University of Science and Technology 2Key Laboratory of Polyoxometalate Science of the Ministry of Education, Faculty of Chemistry, Northeast Normal University
sunhuiying@cust.edu.cn, chunboliu@jlnu.edu.cn, tanhq870@nenu.edu.cn
Korean Journal of Chemical Engineering, February 2026, 43(3), 767-774(8)
https://doi.org/10.1007/s11814-025-00602-1

Abstract

The development of Cs₂AgBiCl₆ perovskites has attracted considerable interest in photovoltaics and optoelectronics due

to their low toxicity and good stability. However, the indirect nature of its bandgap leads to a low absorption coefficient,

which remains a major limitation for solar cell applications. In this study, a series of 26 Cs₂AgInₓBi₁₋ₓCl₆ (x = 0, 0.125,

0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1) models with tunable bandgaps are designed through In³⁺ doping of pristine

Cs₂AgBiCl₆. The structural, electronic, and optical properties of the stable Cs₂AgInₓBi₁₋ₓCl₆ are systematically investigated

using first-principles calculations to evaluate potential for photovoltaic and optoelectronic applications. The results

demonstrate that the bandgap transitions successfully from indirect to direct with increasing In³⁺ concentration, yielding a

series of perovskites with gradually varying bandgap. Among these, Cs₂AgInₓBi₁₋ₓCl₆ (x = 0.75) exhibits outstanding optical

properties, including a high absorption coefficient, high dielectric constant, and low reflectivity. It is inferred that the

distinctive band structure, characterized by a dispersive conduction band (CB), contributes significantly to the enhanced

optical performance. This work provides deeper insight into the intrinsic electronic properties of In³⁺-doped Cs₂AgBiCl₆

perovskites and establishes a foundation for improving the optical characteristics of In/Bi-based double perovskites. Furthermore,

it offers systematic theoretical validation for previously reported experimental results.

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