摘要
α-FAPbI₃因优异光电性能成为钙钛矿太阳能电池核心材料，但存在热力学稳定性差、本征缺陷多的问题。本文采用第一性原理计算，探究 4PACz与4BPACz对α-FAPbI₃（001）面PbI2终端VPb 2+缺陷的钝化效果。结果表明，两种分子均可自发吸附并钝化缺陷，且4BPACz吸附能更高、钝化效果更优，可基本消除带隙缺陷态。该研究为高效稳定α-FAPbI₃光电器件的设计提供理论支撑。
关键词： α-FAPbI3；VPb2+缺陷；缺陷钝化；分子簇构建
Abstract
α-FAPbI₃ has emerged as a core material for perovskite solar cells due to its excellent optoelectronic properties, but it suffers from poor thermodynamic stability and numerous intrinsic defects. In this work, first-principles calculations are employed to investigate the passivation effects of 4PACz and 4BPACz on the VPb2+ defects at the PbI2-terminated (001) surface of α-FAPbI₃. The results demonstrate that both molecules can spontaneously adsorb on the defective surface and passivate the defects, with 4BPACz exhibiting a higher adsorption energy and superior passivation performance, which can basically eliminate the defect states within the band gap. This study provides theoretical support for the design of highly efficient and stable α-FAPbI₃ optoelectronic devices.
Key words： α-FAPbI3; VPb2+defect; Defect passivation; Molecular cluster construction
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