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Cs2TiI6: A potential lead-free all-inorganic perovskite material for ultrahigh-performance photovoltaic cells and alpha-particle detection

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Abstract

The lead contamination and long-term stability are the two important problems limiting the commercialization of organic-inorganic lead halide perovskites. In this study, through an innovative multi-scale simulation strategy based on the first-principle calculations coupling with drift-diffusion model and Monte Carlo method, a new discovery is shed on the vacancy-ordered double perovskite Cs2TiI6, a potential nontoxic and stable perovskite material for high-performance solar cell and α-particle detection. The excellent photon absorption character and ultrahigh carrier mobility (μn = 2.26×104 cm2/Vs, μp = 7.38×103 cm2/Vs) of Cs2TiI6 induce ultrahigh power conversion efficiency (PCE) for both single-junction solar cell (22.70%) and monolithic all-perovskite tandem solar cell (26.87%). Moreover, the outstanding device performance can be remained even in high energy charge particle detection (α-particle) with excellent charge collection efficiency (CCE = 99.2%) and mobility-lifetime product (μτh = 1×10−3 cm2/V). Furthermore, to our surprise, the solar cell and α-particle detector based on Cs2TiI6 material are able to withstand ultrahigh fluence proton beam up to 1013 and 1015 p/cm2 respectively, which strongly suggests that semiconductor devices based on Cs2TiI6 material are able to apply in the astrospace. The multi-scale simulation connecting from material to device reveals that Cs2TiI6 perovskite has the great potential for photovoltaic cells, α-particle detection and even their space application.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (Nos. 61704131, 61804111, and 11435010), Key Research and Development Program of Shaanxi Province (No. 2020GY-310), the Fundamental Research Funds for the Central Universities, the Innovation Fund of Xidian University, Initiative Postdocs Supporting Program (No. BX20180234), Project funded by China Postdoctoral Science Foundation (No. 2018M643578). The numerical calculations in this paper were done on the HPC system of Xidian University.

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  1. Peng Zhao and Jie Su contributed equally to this work.

Authors and Affiliations

  1. State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, Shaanxi Joint Key Laboratory of Graphene, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, China

    Peng Zhao, Jie Su, Yujia Guo, Lu Wang, Zhenhua Lin, Yue Hao, Xiaoping Ouyang & Jingjing Chang

  2. Shaanxi Engineering Research Center of Controllable Neutron Source, School of Science, Xijing University, Xi’an, 710123, China

    Xiaoping Ouyang

  3. State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, Xi’an, 710024, China

    Xiaoping Ouyang

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  1. Peng Zhao
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  2. Jie Su
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  3. Yujia Guo
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  4. Lu Wang
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  5. Zhenhua Lin
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Correspondence to Jingjing Chang.

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Cs2TiI6: A potential lead-free all-inorganic perovskite material for ultrahigh-performance photovoltaic cells and alpha-particle detection

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Zhao, P., Su, J., Guo, Y. et al. Cs2TiI6: A potential lead-free all-inorganic perovskite material for ultrahigh-performance photovoltaic cells and alpha-particle detection. Nano Res. 15, 2697–2705 (2022). https://doi.org/10.1007/s12274-021-3801-5

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