Overall
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received July 15, 2025
Revised October 24, 2025
Accepted November 6, 2025
Available online February 25, 2026
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
Most Cited
Design of In³⁺-Doped Cs₂AgBiCl₆ Lead-Free Halide Double Perovskite with Efficient Visible Absorption
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.

