Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

被引：1063

作者：

Wang, Rui ^{[1
,2
]}

Xue, Jingjing ^{[1
,2
]}

Wang, Kai-Li ^{[3
]}

Wang, Zhao-Kui ^{[1
,2
,3
]}

Luo, Yanqi ^{[4
]}

Fenning, David ^{[4
]}

Xu, Guangwei ^{[1
,2
]}

Nuryyeva, Selbi ^{[1
,2
,5
]}

Huang, Tianyi ^{[1
,2
]}

Zhao, Yepin ^{[1
,2
]}

Yang, Jonathan Lee ^{[6
]}

Zhu, Jiahui ^{[1
,2
]}

Wang, Minhuan ^{[1
,2
]}

Tan, Shaun ^{[1
,2
]}

Yavuz, Ilhan ^{[7
]}

Houk, Kendall N. ^{[5
]}

Yang, Yang ^{[1
,2
,8
]}

机构：

[1] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

[2] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA

[3] Soochow Univ, Jiangsu Key Lab CarbonBased Funct Mat & Devices, Inst Funct Nano & Soft Mat FUNSOM, Suzhou 215123, Peoples R China

[4] Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA

[5] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

[6] Univ Calif Berkeley, Coll Chem, Berkeley, CA 94720 USA

[7] Marmara Univ, Dept Phys, TR-34722 Istanbul, Turkey

[8] Westlake Univ, Sch Engn, Hangzhou 310024, Zhejiang, Peoples R China

来源：

SCIENCE | 2019年 / 366卷 / 6472期

基金：

美国国家科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; SOLAR-CELLS; EFFICIENT; PERFORMANCE; INTERFACE; STABILITY; IODIDE;

D O I：

10.1126/science.aay9698

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页码：1509 / +

页数：33

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