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Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles AITranslate

Yanan Wu; Yongjun Liu; Chun Ying; Lin Lin; Ting Li; Hongshuai Tao; Erjun Zhao;
Inner Mongolia University of Technology; Inner Mongolia University of Technology; Inner Mongolia University of Technology; Inner Mongolia University of Technology; Inner Mongolia University of Technology; Inner Mongolia University of Technology; Inner Mongolia University of Technology
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Publisher: Elsevier
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Abstract AITranslate

Due to the highest conversion efficiency of β-CsPbI3 among all the inorganic halide perovskite solar cells, it has attracted widespread attention. This paper systematically studies the formation energy and transition energy level of intrinsic point defects for β-CsPbI3 by using first-principles. The results demonstrate that growth of β-CsPbI3 is greatly affected by the Cs concentration and its growth window is extremely small. Although β-CsPbI3 has some deep-level defects, the formation energies of these defects are relatively high with positive values. Both under Pb-rich and Pb-poor conditions, the transitional energy levels of main intrinsic acceptor defect Pb vacancy (denoted as VPb) is in the valence band, which induces a high hole carrier concentration. Therefore β-CsPbI3 is considered as an excellent p-type semiconductor. It might be used to as a potential candidate of inorganic perovskite materials for solar cell absorber. Graphical abstract Download : Download high-res image (216KB) Download : Download full-size image

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DOI：https://doi.org/10.1016/j.commatsci.2024.112887

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Citation Information:

Due to the highest conversion efficiency of β-CsPbI3 among all the inorganic halide perovskite solar cells, it has attracted widespread attention. This paper systematically studies the formation energy and transition energy level of intrinsic point defects for β-CsPbI3 by using first-principles. The results demonstrate that growth of β-CsPbI3 is greatly affected by the Cs concentration and its growth window is extremely small. Although β-CsPbI3 has some deep-level defects, the formation energies of these defects are relatively high with positive values. Both under Pb-rich and Pb-poor conditions, the transitional energy levels of main intrinsic acceptor defect Pb vacancy (denoted as VPb) is in the valence band, which induces a high hole carrier concentration. Therefore β-CsPbI3 is considered as an excellent p-type semiconductor. It might be used to as a potential candidate of inorganic perovskite materials for solar cell absorber. Graphical abstract Download : Download high-res image (216KB) Download : Download full-size image

quote

GB/T 7714-2015 [1] Yanan Wu, Yongjun Liu, Chun Ying, et al. Computational Materials Science, 2024(237). DOI:10.1016/j.commatsci.2024.112887.
MLA [1] Yanan Wu, et al., Computational Materials Science, no. 237, 2024, https://doi.org/10.1016/j.commatsci.2024.112887.
APA [1] Yanan Wu, Yongjun Liu, Chun Ying, Lin Lin, Ting Li, Hongshuai Tao, & Erjun Zhao. (2024). Computational Materials Science(237). https://doi.org/10.1016/j.commatsci.2024.112887
IEEE [1] Yanan Wu, Yongjun Liu, Chun Ying, Lin Lin, Ting Li, Hongshuai Tao, and Erjun Zhao, Computational Materials Science, no. 237, 2024, doi: 10.1016/j.commatsci.2024.112887.