钝化
钙钛矿(结构)
材料科学
密度泛函理论
偶极子
晶体结构
氧化物
电子结构
化学工程
化学物理
光电子学
纳米技术
光化学
计算化学
结晶学
有机化学
化学
图层(电子)
工程类
冶金
作者
Can Zheng,Lidan Liu,Yong Li,Ang Gao,Zhou Yang,Lu Zhang,Zhike Liu,Dapeng Wang,Shengzhong Liu
标识
DOI:10.1002/aenm.202301302
摘要
Abstract Targeted passivation of defects in perovskite is the primary consideration in the design of additives containing functional groups. However, the precise modulation of electron structure in functional groups and the structure‐activity relationship between electronic configuration and performance of perovskite solar cells (PSCs) still need to be explored. In this study, 5‐chloro‐2‐hydroxypyridine derivatives with –NH 2 (HNCLP) and –F (HFCLP) end groups are selected to realize the push‐pull electronic structure configuration. Density functional theory demonstrates that, compared with HFCLP, HNCLP with the electron‐donating terminal of –NH 2 has a long dipole moment and immobilize the interstitial I 3 − , and the N side of pyridine with high‐density electron cloud enables strong passivation with undercoordinated Pb 2+ ions. The experimental results confirm that HNCLP with optimized electronic configuration emerges strong passivation ability, greatly suppresses the nonradiative recombination of perovskite absorber, and remarkably improves the film crystal quality along with the extraction and transfer process of photogenerated carriers. The HNCLP‐contained PSC exhibits a remarkable efficiency of 24.47%, and HNCLP helps to enhance the moisture‐proof of perovskite film and device storage stability.
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