有机-无机卤化钙钛矿FAPbI₃的缺陷钝化-科学发展研究-CSCIED科技核心评价数据库-手机版

有机-无机卤化钙钛矿FAPbI₃的缺陷钝化

Defect passivation of organic-inorganic halide perovskite FAPbI₃

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DOI	10.12208/j.sdr.20260046
刊名	科学发展研究 Scientific Development Research
年，卷(期)	2026, 6(3)
作者	曹莹莹, 尹媛,
作者单位	宝鸡文理学院物理与光电技术学院陕西宝鸡;
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。
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.
关键词	α-FAPbI₃；VPb²⁺缺陷；缺陷钝化；分子簇构建
KeyWord	α-FAPbI₃; VPb²⁺defect; Defect passivation; Molecular cluster construction
基金项目
页码	39-42

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引用本文

曹莹莹, 尹媛. 有机-无机卤化钙钛矿FAPbI₃的缺陷钝化 [J]. 科学发展研究. 2026; 6; (3). 39 - 42.

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