期刊
SCIENCE
卷 366, 期 6472, 页码 1509-+出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.aay9698
关键词
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资金
- Office of Naval Research (ONR) [N00014-17-1-2,484]
- U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) under the Solar Energy Technologies Office Award [DE- EE0008751]
- Natural Science Foundation of China [91733301]
- Collaborative Innovation Center of Suzhou Nano Science and Technology
- California Energy Commission Advance Breakthrough award [EPC-16-050]
- National Science Foundation [ECCS-1542148, CHE-1764328]
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. 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 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.
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