Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

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…

• NS
  National Science Foundation

  Awards: CHE‐1764328, 1764328, 1542148, ECCS-1542148, CHE-1764328
• UD
  U.S. Department of Energy
• CE
  California Energy Commission

  Award: EPC-16-050
• UY
  Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi
• NN
  National Natural Science Foundation of China

  Award: 91733301
• MÜ
  Marmara Üniversitesi
• CI
  Collaborative Innovation Center of Suzhou Nano Science and Technology
• OO
  Office of Energy Efficiency and Renewable Energy

  Award: DE-EE0008751
• UO
  University of California, San Diego
• OO
  Office of Naval Research

  Awards: N00014-17-1, N00014-17-1-2,484, N00014
• DO
  Division of Electrical, Communications and Cyber Systems

  Awards: 1542148, ECCS-1542148
• DO
  Division of Chemistry

  Awards: 1764328, CHE-1764328
• OO
  Office of Energy Efficiency
• IF
  Institute for Digital Research and Education, University of California, Los Angeles