Volume 61, Issue 44 e202212002
Research Article

Origins of p-Doping and Nonradiative Recombination in CsSnI3

Dr. Jiajia Zhang

Corresponding Author

Dr. Jiajia Zhang

Anhui Provincial Laboratory of Biomimetic Sensor and Detecting Technology, College of Materials and Chemical Engineering, West Anhui University, Lu'an, 237012 China

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Prof. Yu Zhong

Prof. Yu Zhong

Anhui Provincial Laboratory of Biomimetic Sensor and Detecting Technology, College of Materials and Chemical Engineering, West Anhui University, Lu'an, 237012 China

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First published: 14 September 2022
Citations: 21

Graphical Abstract

Sn vacancies have long been thought to be the key defects inducing high p-type self-doping in Sn-based perovskites, such as CsSnI3. However, by performing rigorous first-principles calculations, it is revealed that the defects dominating p-doping are Cs vacancies instead of Sn vacancies.

Abstract

It is commonly believed that the spontaneous p-doping in Sn-based perovskites is caused by Sn vacancies. By performing rigorous first-principles calculations for a prototypical Sn-based perovskite CsSnI3, we reveal that, in fact, the defects dominating p-doping are Cs vacancies. The reason that adding extra Sn2+ could reduce p-doping is that Cs and Sn present the same changing trend in terms of chemical potentials, and thus inhibiting the formation of Sn vacancies will also limit the formation of Cs vacancies. Moreover, we show that I vacancies are the dominant nonradiative recombination centers, and can result in sizable nonradiative losses, which explains why the experimentally measured carrier lifetime is only a few nanoseconds even if p-doping is suppressed. This work provides new insights into the origins of p-doping and nonradiative recombination in CsSnI3, and suggests that minimizing the formation of Cs and I vacancies is critical to realizing the best device performance.

Conflict of interest

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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