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Structural Stability and Optoelectronic Properties of Lead-Free Halide Perovskite CsSnBr3 by Introducing Transition-Metal Dopants

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Abstract

In order to promote the actual optoelectronic application of lead-free perovskite CsSnBr3, the stability and optoelectronic properties of metal dopants in the lead-free perovskite CsSnBr3 have been studied systematically by using first-principles calculations based on density functional theory. Cd and Mn do** is more efficient in CsSnBr3 than other considered metal dopants by calculating the doped formation energies. The stability of a do** system is related to the atomic radius of the dopant. Cr, Mn and Cu dopants can enlarge effectively the band gap of CsSnBr3 and show a higher optical absorption coefficient in short wavelength region of visible light compared to undoped ones. Our work may provide a feasible pathway to manipulate and improve the stability and optoelectronic performance of CsSnBr3.

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Acknowledgments

This work has been supported by the Zhejiang Provincial Natural Science Foundation of China (Grant No. LY22A040002 and LZ22F040003), the National Natural Science Foundation of China (Grant No. 62174151 and 21873087), National College Student Innovation and Entrepreneurship Training Program (Grant No. 202010356042), Graduate Research and Innovation project of Zhejiang (Grant No. 2021R409023)

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Authors and Affiliations

  1. College of Sciences, China Jiliang University, Hangzhou, 310018, People’s Republic of China

    Fengjie Tang, Yizhou Yao, Dan Cao, Jie Yan, Jianfeng Wang, Zhouting Jiang, Yun Zhou & Zhiwei Jiao

  2. College of Optical and Electronic Technology, China Jiliang University, Hangzhou, 310018, People’s Republic of China

    Haibo Shu

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  1. Fengjie Tang
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Correspondence to Dan Cao.

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Tang, F., Yao, Y., Cao, D. et al. Structural Stability and Optoelectronic Properties of Lead-Free Halide Perovskite CsSnBr3 by Introducing Transition-Metal Dopants. J. Electron. Mater. 51, 3438–3444 (2022). https://doi.org/10.1007/s11664-022-09609-4

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