Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering

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作者
Yuhang Liang
Feng Li
Xiangyuan Cui
Taoyuze Lv
Catherine Stampfl
Simon P. Ringer
Xudong Yang
Jun Huang
Rongkun Zheng
机构
[1] The University of Sydney,School of Chemical and Biomolecular Engineering
[2] The University of Sydney,School of Physics
[3] The University of Sydney,School of Aerospace, Mechanical and Mechatronic Engineering
[4] Shanghai Jiao Tong University,State Key Laboratory of Metal Matrix Composites
[5] Shanghai Jiao Tong University,Center of Hydrogen Science, School of Materials Science and Engineering
[6] Shanghai Jiao Tong University,Zhangjiang Institute for Advanced Study
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Phase instability poses a serious challenge to the commercialization of formamidinium lead iodide (FAPbI3)-based solar cells and optoelectronic devices. Here, we combine density functional theory and machine learning molecular dynamics simulations, to investigate the mechanism driving the undesired α-δ phase transition of FAPbI3. Prevalent iodine vacancies and interstitials can significantly expedite the structural transition kinetics by inducing robust covalency during transition states. Extrinsically, the detrimental roles of atmospheric moisture and oxygen in degrading the FAPbI3 perovskite phase are also rationalized. Significantly, we discover the compositional design principles by categorizing that A-site engineering primarily governs thermodynamics, whereas B-site doping can effectively manipulate the kinetics of the phase transition in FAPbI3, highlighting lanthanide ions as promising B-site substitutes. A-B mixed doping emerges as an efficient strategy to synergistically stabilize α-FAPbI3, as experimentally demonstrated by substantially higher initial optoelectronic characteristics and significantly enhanced phase stability in Cs-Eu doped FAPbI3 as compared to its Cs-doped counterpart. This study provides scientific guidance for the design and optimization of long-term stable FAPbI3-based solar cells and other optoelectronic devices through defect control and synergetic composition engineering.
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