Inhibition of defect-induced α-to-δ phase transition for efficient and stable formamidinium perovskite solar cells

Tian Chen, Jiangsheng Xie (), Bin Wen, Qixin Yin, Ruohao Lin, Shengcai Zhu () and Pingqi Gao ()
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Tian Chen: School of Materials, Shenzhen Campus of Sun Yat-sen University
Jiangsheng Xie: School of Materials, Shenzhen Campus of Sun Yat-sen University
Bin Wen: School of Materials, Shenzhen Campus of Sun Yat-sen University
Qixin Yin: School of Materials, Shenzhen Campus of Sun Yat-sen University
Ruohao Lin: School of Materials, Shenzhen Campus of Sun Yat-sen University
Shengcai Zhu: School of Materials, Shenzhen Campus of Sun Yat-sen University
Pingqi Gao: School of Materials, Shenzhen Campus of Sun Yat-sen University

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract Defects passivation is widely devoted to improving the performance of formamidinium lead triiodide perovskite solar cells; however, the effect of various defects on the α-phase stability is still unclear. Here, using density functional theory, we first reveal the degradation pathway of the formamidinium lead triiodide perovskite from α to δ phase and investigate the effect of various defects on the energy barrier of phase transition. The simulation results predict that iodine vacancies are most likely to trigger the degradation, since they obviously reduce the energy barrier of α-to-δ phase transition and have the lowest formation energies at the perovskite surface. A water-insoluble lead oxalate compact layer is introduced on the perovskite surface to largely suppress the α-phase collapse through hindering the iodine migration and volatilization. Furthermore, this strategy largely reduces the interfacial nonradiative recombination and boosts the efficiency of the solar cells to 25.39% (certified 24.92%). Unpackaged device can maintain 92% of its initial efficiency after operation at maximum power point under simulated air mass 1.5 G irradiation for 550 h.

Date: 2023
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DOI: 10.1038/s41467-023-41853-y

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