Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI3

Wenchao Tang; Peiqi Ji; Ziyi Xu; Cuiping Xu; Jiaqi Dai; Xiyu Chen; Yawen Xu; Hongling Cai; Fengming Zhang; Xiaoshan Wu

doi:10.3390/ma18122694

Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI₃

Materials (Basel). 2025 Jun 7;18(12):2694. doi: 10.3390/ma18122694.

Authors

Wenchao Tang¹, Peiqi Ji¹, Ziyi Xu^{1

2}, Cuiping Xu¹, Jiaqi Dai¹, Xiyu Chen¹, Yawen Xu¹, Hongling Cai¹, Fengming Zhang¹, Xiaoshan Wu^{1

2}

Affiliations

¹ National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, China.
² Institute of Materials Engineering, Nantong 226019, China.

Abstract

This work derived the relationship between the concentrations of Pb²⁺ and I^- vacancies, along with MA⁺ vacancies, in MAPbI₃ crystals and their effect on the short-circuit current of MAPbI₃-based solar photovoltaic devices. First principles calculations revealed that Pb²⁺ and I^- vacancies introduce shallow defect levels near the Fermi level, acting as non-radiative recombination centers, which significantly influence the short-circuit current and open-circuit voltage. In contrast, MA⁺ vacancies have a negligible effect on the optoelectronic properties of MAPbI₃. Based on this correlation, we successfully elucidated the declining trend of the short-circuit current (J_sc) in MAPbI₃-based devices with increasing Pb²⁺/I^- vacancy concentrations, while uncovering the microscopic mechanism responsible for the minor performance impact of MA⁺ vacancies.

Keywords: Perovskite MAPbI3; optoelectronic properties; point defects.

Abstract

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