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Dual Defect‐Passivation Using Phthalocyanine for Enhanced Efficiency and Stability of Perovskite Solar Cells
Author(s) -
Hu Qikun,
Rezaee Ehsan,
Xu Wangping,
Ramachandran Rajendran,
Chen Qian,
Xu Hu,
ELAssaad Tarek,
McGrath Dominic V.,
Xu ZongXiang
Publication year - 2021
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.202005216
Subject(s) - passivation , perovskite (structure) , materials science , layer (electronics) , energy conversion efficiency , chemical engineering , nanotechnology , optoelectronics , engineering
Semiconducting molecules have been employed to passivate traps extant in the perovskite film for enhancement of perovskite solar cells (PSCs) efficiency and stability. A molecular design strategy to passivate the defects both on the surface and interior of the CH 3 NH 3 PbI 3 perovskite layer, using two phthalocyanine (Pc) molecules ( NP ‐SC 6 ‐ZnPc and NP ‐SC 6 ‐TiOPc) is demonstrated. The presence of lone electron pairs on S, N, and O atoms of the Pc molecular structures provides the opportunity for Lewis acid–base interactions with under‐coordinated Pb 2+ sites, leading to efficient defect passivation of the perovskite layer. The tendency of both NP ‐SC 6 ‐ZnPc and NP ‐SC 6 ‐TiOPc to relax on the PbI 2 terminated surface of the perovskite layer is also studied using density functional theory (DFT) calculations. The morphology of the perovskite layer is improved due to employing the Pc passivation strategy, resulting in high‐quality thin films with a dense and compact structure and lower surface roughness. Using NP ‐SC 6 ‐ZnPc and NP ‐SC 6 ‐TiOPc as passivating agents, it is observed considerably enhanced power conversion efficiencies (PCEs), from 17.67% for the PSCs based on the pristine perovskite film to 19.39% for NP ‐SC 6 ‐TiOPc passivated devices. Moreover, PSCs fabricated based on the Pc passivation method present a remarkable stability under conditions of high moisture and temperature levels.