Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Wang R., Xue J., Wang K., Wang Z., Luo Y., Fenning D., ...Daha Fazla

SCIENCE, cilt.366, sa.6472, ss.1509-1541, 2019 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 366 Konu: 6472
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1126/science.aay9698
  • Dergi Adı: SCIENCE
  • Sayfa Sayıları: ss.1509-1541


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.