Interface engineering of FAPbI₃ for passivating defects and improving stability with lead chalcogenides

Abstract

Interface engineering is widely employed to enhance the performance of formamidinium lead triiodide (FAPbI₃) perovskite solar cells. In this study, six different FAPbI₃/PbX (X=S, Se and Te) heterostructures are constructed, including the PbI interface and I interface perovskite. In addition, the lead vacancies (V-Pb) and iodine vacancies (V-I) are designed at the perovskite interface. The results show that the PbI interface is more stable than I interface in the heterostructures. The PbX covering layer on the surface of the FAPbI₃ perovskite stabilizes the perovskite octahedral structure by interface interactions and charge reconstruction that are beneficial to passivate perovskite interface defects and inhibit the phase transition. It shows that the PbTe covering layer exhibits the best passivation effect for lead vacancy defects, while PbS covering layer shows the best passivation effect for iodine vacancy defects. Additionally, appropriate structural stress can strengthen the thermal stability of defective perovskite. This work reveals the FAPbI₃/PbX interface engineering, and offers new insights into effectively passivating defects and improving the stability of FAPbI₃.

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