Impact of Bi doping on nonradiative carrier recombination in CsPbI3

文献信息

发布日期 2022-03-09

DOI 10.1039/D1CP05552F

影响因子 3.676

作者

Jiajia Zhang, Chenggen Xie, Lijuan Chen

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摘要

Bi doping is attractive in lead halide perovskites due to the potential ability of narrowing the band gap and improving the structural stability. Nevertheless, whether Bi acts as a nonradiative recombination center is still under debate. Using first-principles calculations, here, we show that Bi-assisted recombination is very weak in CsPbI3 even with heavy doping, in spite of the fact that Bi creates a deep level in the band gap; however, Bi as an electron donor raises the Fermi level and facilitates the formation of interstitial iodine, which is the dominant recombination center in CsPbI3. We further suggest that Na as a shallow acceptor can counteract electrical doping of Bi and downshift the Fermi level, thus inhibiting the unwanted formation of interstitial iodine. Also, it is expected that Bi- and Na-doped CsPbI3 has higher phase stability compared with the pure system on account of the optimized tolerance factor. This work highlights the significance of taking into account the impact of compensating intrinsic defects on nonradiative recombination in studying heterovalent doping.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.