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Title: Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Abstract

Surface trap-mediated non-radiative charge recombination is a major limit to achieving high-efficiency metal-halide perovskite photovoltaics. The ionic character of perovskite lattice has enabled molecular defect passivation approaches via interaction between functional groups and defects. However, a lack of in-depth understanding of how the molecular configuration influence the passivation effectiveness is a challenge to rational molecule design. Here, the chemical environment of a functional group that is activated for defect passivation was systematically investigated with theophylline, caffeine and theobromine. When N-H and C=O were in an optimal configuration within the molecule, hydrogen-bond formation between N-H and I assisted the primary C=O binding with the antisite Pb defect to maximize surface-defect binding. A stabilized power conversion efficiency of 22.6% of photovoltaic device was demonstrated with theophylline treatment.

Authors:
; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
UNIVERSITY OF CALIFORNIA, LOS ANGELES (PI: YANG YANG)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
1574274
Grant/Contract Number:  
EE0008751
Resource Type:
Accepted Manuscript
Journal Name:
Science
Additional Journal Information:
Journal Volume: 366; Journal Issue: 6472; Journal ID: ISSN 0036--8075
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY

Citation Formats

Wang, Rui, Xue, Jingjing, Wang, Kai-Li, Wang, Zhao-Kui, Luo, Yanqi, Fenning, David, Xu, Guangwei, Nuryyeva, Selbi, Huang, Tianyi, Zhao, Yepin, Yang, Jonathan Lee, Zhu, Jiahui, Wang, Minhuan, Tan, Shaun, Yavuz, Ilhan, Houk, Kendall N., and Yang, Yang. Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics. United States: N. p., 2019. Web. doi:10.1126/science.aay9698.
Wang, Rui, Xue, Jingjing, Wang, Kai-Li, Wang, Zhao-Kui, Luo, Yanqi, Fenning, David, Xu, Guangwei, Nuryyeva, Selbi, Huang, Tianyi, Zhao, Yepin, Yang, Jonathan Lee, Zhu, Jiahui, Wang, Minhuan, Tan, Shaun, Yavuz, Ilhan, Houk, Kendall N., & Yang, Yang. Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics. United States. doi:10.1126/science.aay9698.
Wang, Rui, Xue, Jingjing, Wang, Kai-Li, Wang, Zhao-Kui, Luo, Yanqi, Fenning, David, Xu, Guangwei, Nuryyeva, Selbi, Huang, Tianyi, Zhao, Yepin, Yang, Jonathan Lee, Zhu, Jiahui, Wang, Minhuan, Tan, Shaun, Yavuz, Ilhan, Houk, Kendall N., and Yang, Yang. Sun . "Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics". United States. doi:10.1126/science.aay9698.
@article{osti_1574274,
title = {Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics},
author = {Wang, Rui and Xue, Jingjing and Wang, Kai-Li and Wang, Zhao-Kui and Luo, Yanqi and Fenning, David and Xu, Guangwei and Nuryyeva, Selbi and Huang, Tianyi and Zhao, Yepin and Yang, Jonathan Lee and Zhu, Jiahui and Wang, Minhuan and Tan, Shaun and Yavuz, Ilhan and Houk, Kendall N. and Yang, Yang},
abstractNote = {Surface trap-mediated non-radiative charge recombination is a major limit to achieving high-efficiency metal-halide perovskite photovoltaics. The ionic character of perovskite lattice has enabled molecular defect passivation approaches via interaction between functional groups and defects. However, a lack of in-depth understanding of how the molecular configuration influence the passivation effectiveness is a challenge to rational molecule design. Here, the chemical environment of a functional group that is activated for defect passivation was systematically investigated with theophylline, caffeine and theobromine. When N-H and C=O were in an optimal configuration within the molecule, hydrogen-bond formation between N-H and I assisted the primary C=O binding with the antisite Pb defect to maximize surface-defect binding. A stabilized power conversion efficiency of 22.6% of photovoltaic device was demonstrated with theophylline treatment.},
doi = {10.1126/science.aay9698},
journal = {Science},
number = 6472,
volume = 366,
place = {United States},
year = {2019},
month = {12}
}

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This content will become publicly available on December 1, 2020
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