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Phase stability and electronic structure of CsPbBr3 perovskites under rare-earth doping and hydrostatic pressure

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Abstract

The CsPbBr3 perovskite materials have promising applications in various optoelectronic devices due to their advantages of high luminescence color purity, tunable band gap, and high photoluminescence quantum yield. Herein, the phase stability, electronic structure, and optical properties of CsPbBr3 under rare-earth (RE) doping and hydrostatic pressure have been studied using density functional theory calculations. The relationship between properties of perovskites and different RE doping and pressure was summarized. The band gap of CsPbBr3:RE appeared reduction with the decreasing radius of the doping RE ions, which can guide the adjustment of band gap. The pressure coefficients of undoped CsPbBr3 is − 0.016 eV/GPa, while that of RE-doped CsPbBr3 exhibits an average of − 0.0144 eV/GPa. The combination of RE doping and pressure provides a wider tunable range for band gap. The rare-earth doping and applying pressure are of great significance for the regulating properties of perovskites. Our work provided the opportunities to unveil the underlying mechanism of the doping effect and pressure engineering.

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Acknowledgements

The authors gratefully acknowledge financial support from the Science and Technology Research Project of the Jilin Provincial Education Department (Grant Nos. JJKH20220093KJ and JJKH20210084KJ), and the Tianjin Municipal Science and Technology Plan Project of China (Grant No. 23YDTPJC00370).

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Authors and Affiliations

  1. Laboratory of Optoelectronic Materials and Devices, College of Science, Northeast Electric Power University, Jilin, 132012, China

    Jiayi Yang, Yongmao Cai, Yu Zhang, Pengyu Zhou & Bao Liu

  2. Tianjin Key Laboratory of Optoelectronic Detection Technology and Systems, School of Electronic and Information Engineering, Tiangong University, Tianjin, 300387, China

    Yang Liu & Yuqiang Li

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  1. Jiayi Yang
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  2. Yang Liu
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  3. Yongmao Cai
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  4. Yu Zhang
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  6. Bao Liu
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  7. Yuqiang Li
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Contributions

Y-JY was involved in conceptualization, investigation, data curation, formal analysis, writing-original draft and visualization. L-YQ was involved in writing-review and editing. LY was involved in conceptualization and project administration. C-YM was involved in validation. ZY and Z-PY was involved in project administration. LB was involved in conceptualization, investigation, writing-review and editing, visualization, supervision, resources and project administration.

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Correspondence to Bao Liu or Yuqiang Li.

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Yang, J., Liu, Y., Cai, Y. et al. Phase stability and electronic structure of CsPbBr3 perovskites under rare-earth doping and hydrostatic pressure. J Mater Sci 59, 4586–4595 (2024). https://doi.org/10.1007/s10853-024-09521-8

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