Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Rui Wang; Jingjing Xue; Kai-Li Wang; Zhao-Kui Wang; Yanqi Luo; David Fenning; Guangwei Xu; Selbi Nuryyeva; Tianyi Huang; Yepin Zhao; Jonathan Lee Yang; Jiahui Zhu; Minhuan Wang; Shaun Tan; Ilhan Yavuz; Kendall N Houk; Yang Yang

doi:10.1126/science.aay9698

Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Science. 2019 Dec 20;366(6472):1509-1513. doi: 10.1126/science.aay9698.

Authors

Rui Wang^#¹, Jingjing Xue^#², Kai-Li Wang^#³, Zhao-Kui Wang^{2

3}, Yanqi Luo⁴, David Fenning⁴, Guangwei Xu¹, Selbi Nuryyeva^{1

5}, Tianyi Huang¹, Yepin Zhao¹, Jonathan Lee Yang⁶, Jiahui Zhu¹, Minhuan Wang¹, Shaun Tan¹, Ilhan Yavuz⁷, Kendall N Houk⁸, Yang Yang^{2

9}

Affiliations

¹ Department of Materials Science and Engineering and California NanoSystems Institute, University of California Los Angeles, CA 90095, USA.
² Department of Materials Science and Engineering and California NanoSystems Institute, University of California Los Angeles, CA 90095, USA. jjxue@ucla.edu zkwang@suda.edu.cn ilhan.yavuz@marmara.edu.tr houk@chem.ucla.edu yangy@ucla.edu.
³ Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou 215123, China.
⁴ Department of Nanoengineering, University of California, San Diego, La Jolla, CA 92093, USA.
⁵ Department of Chemistry and Biochemistry, University of California Los Angeles, CA 90095, USA.
⁶ College of Chemistry, University of California Berkeley, CA 94720, USA.
⁷ Department of Physics, Marmara University, Ziverbey, Istanbul 34722, Turkey. jjxue@ucla.edu zkwang@suda.edu.cn ilhan.yavuz@marmara.edu.tr houk@chem.ucla.edu yangy@ucla.edu.
⁸ Department of Chemistry and Biochemistry, University of California Los Angeles, CA 90095, USA. jjxue@ucla.edu zkwang@suda.edu.cn ilhan.yavuz@marmara.edu.tr houk@chem.ucla.edu yangy@ucla.edu.
⁹ School of Engineering, Westlake University, Hangzhou 310024, China.

^# Contributed equally.

PMID: 31857483
DOI: 10.1126/science.aay9698

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't