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Photovoltaic and related properties of Sn-doped disordered CsPbxSn1−xBr3 perovskite: a first-principles calculation

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A Correction to this article was published on 20 December 2022

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Abstract

Perovskite CsPbBr3 possesses high photovoltaic capability but limited application on account of the toxicity of lead. Sn-doped all-inorganic perovskites CsPbxSn1−xBr3 are designed in order to achieve comprehensive high photovoltaic performance with low toxicity, which is under great influence of chemical compositions and defects. In this paper, the electronic structures and other photovoltaic-related properties of CsPbBr3 and CsSnBr3 are studied by using first-principles method with different functionals. The calculation results show that CsSnBr3 has a lower bandgap than that of CsPbBr3. The transition dipole moment of CsPbBr3 is more even, and the effective masses of electrons and holes are slightly larger than those of CsSnBr3. By calculating the defect formation energies, the types and properties of intrinsic defects of these two crystals are compared, and their effects on photovoltaic-related properties are analyzed. Different proportions of disordered CsPbxSn1−xBr3 crystals constructed by special Quasirandom structure (SQS) method are designed to observe the effect of Sn contents on the electronic structure, and effective masses of electrons and holes of CsPbBr3, and CsPb0.50(Ba/Ca)0.50Br3 are also calculated as a reference. It has been proved that the presence of Sn affects the orbital composition at the valence band maximum of the crystal, making Sn-5s orbitals participate in the formation of valence band maximum, which raises the energy of crystal valence band maximum and reduces the bandgap of the system. The do** of Sn decreases the toxicity of perovskite on the premise of considering the power conversion efficiency, which may provide a theoretical basis for the development of CsPbxSn1−xBr3 photovoltaic materials.

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Acknowledgements

We gratefully acknowledge the financial support from the National Natural Science Foundation of China (Grant No. 51872055 and 52201008), Overseas Expertise Introduction Project for Discipline Innovation (Grant No. B13015), and Fundamental Research Funds for the Central Universities (Grant No. 3072020CF2515).

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Authors and Affiliations

  1. Key Laboratory of In-fiber Integrated Optics, Ministry of Education, Harbin Engineering University, Harbin, 150001, China

    Hai-Zheng Shi, Yue **g, Wen-Hao Li, Ci Wang & **g Ren

  2. State Key Laboratory of Information Photonics and Optical Communications, Bei**g University of Posts and Telecommunications, Bei**g, 100876, China

    Bao-Nan Jia

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Shi, HZ., **g, Y., Li, WH. et al. Photovoltaic and related properties of Sn-doped disordered CsPbxSn1−xBr3 perovskite: a first-principles calculation. J Mater Sci 57, 19846–19856 (2022). https://doi.org/10.1007/s10853-022-07883-5

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