Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

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

doi:10.1126/science.aay9698

Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Journal Article · Fri Dec 20 00:00:00 EST 2019 · Science

DOI:https://doi.org/10.1126/science.aay9698· OSTI ID:1574274

^[1]; ^[2]; ^[3]; ^[4]; ^[5]; ^[5]; Xu, Guangwei ^[2]; ^[2]; ^[2]; ^[2]; ^[6]; Zhu, Jiahui ^[2]; ^[2]; ^[2]; ^[7]; ^[2]; ^[8]

Univ. of California, Los Angeles, CA (United States); University of California, Los Angeles
Univ. of California, Los Angeles, CA (United States)
Soochow Univ., Suzhou (China)
Univ. of California, Los Angeles, CA (United States); Soochow Univ., Suzhou (China)
Univ. of California, San Diego, La Jolla, CA (United States)
Univ. of California, Berkeley, CA (United States)
Marmara Univ., Istanbul (Turkey)
Univ. of California, Los Angeles, CA (United States); Westlake Univ., Hangzhou (China)

Surface trap-mediated nonradiative 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 through interaction between functional groups and defects. However, a lack of in-depth understanding of how the molecular configuration influences the passivation effectiveness is a challenge to rational molecule design. In this work, 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 in the molecule, hydrogen-bond formation between N-H and I (iodine) assisted the primary C=O binding with the antisite Pb (lead) defect to maximize surface-defect binding. A stabilized power conversion efficiency of 22.6% of photovoltaic device was demonstrated with theophylline treatment.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: California Energy Commission; Collaborative Innovation Center of Suzhou Nano Science and Technology; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: EE0008751

OSTI ID:: 1574274

Journal Information:: Science, Journal Name: Science Journal Issue: 6472 Vol. 366; ISSN 0036-8075

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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