Volume 18, Issue 7 2300123
Research Article

Theoretical Insights into Photovoltaic Application of a Novel Family of Perovskite-Inspired Pb-Free Metal Halide Materials

Huanhuan Li

Huanhuan Li

School of Science, Chongqing University of Technology, Chongqing, 400054 P. R. China

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Chuanqian Peng

Chuanqian Peng

School of Science, Chongqing University of Technology, Chongqing, 400054 P. R. China

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Guangping Zheng

Guangping Zheng

School of Science, Chongqing University of Technology, Chongqing, 400054 P. R. China

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Shuai Zhao

Corresponding Author

Shuai Zhao

School of Science, Chongqing University of Technology, Chongqing, 400054 P. R. China

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Zhanglin Guo

Corresponding Author

Zhanglin Guo

Graduate School of Engineering, Toin University of Yokohama, 1614 Kuroganecho, Aoba, Yokohama, Kanagawa, 225-8503 Japan

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First published: 24 May 2023
Citations: 3

Abstract

Organic–inorganic halide perovskite have shown great promise for photovoltaic applications due to their unprecedented optoelectronic properties and low manufacturing cost. However, the commercialization of this emerging technology is hampered by its thermal instability and intrinsic Pb-toxicity. Here, we report first-principles investigations on stability and optoelectronic properties of a series of all-inorganic lead-free metal halide perovskite-like materials AMX4 (A = Cs, Ag, and Rb; M = In, Sb, and Bi; X = Cl, Br, and I). Our calculations show that AgSbI4 and AgBiI4 have direct bandgaps of 1.63 and 1.44 eV, which possess strong interband optical absorption (≈105 cm−1). Based on these favorable properties, we also simulated the AgSbI4- and AgBiI4-based thin film solar cells with the SCAPS-1D code and achieve high PCE of 24.19% and 26.70%, respectively. These results reveal that the AMX4 perovskite-like materials could serve as potential alternatives to Pb-based halide perovskites in photovoltaic devices.

Conflict of Interest

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available in the supplementary material of this article.

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