Tailored Cysteine-Derived Molecular Structures toward Efficient and Stable Inorganic Perovskite Solar Cells

Hao Zhang, Qingwen Tian, Wanchun Xiang, Yachao Du, Zhiteng Wang, Yali Liu, Lidan Liu, Tengteng Yang, Haifeng Wu, Ting Nie, Wenliang Huang, Adel Najar, Shengzhong Liu

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

Surface–defect-triggered non-radiative charge recombination and poor stability have become the main roadblock to continued improvement in inorganic perovskite solar cells (PSCs). Herein, the main culprits are identified on the inorganic perovskite surface by first-principles calculations, and to purposefully design a brand-new passivator, Boc-S-4-methoxy-benzyl-l-cysteine (BMBC), whose multiple Lewis-based functional groups (NH-, S- and C-O) to suppress halide vacancies and coordinate with undercoordinated Pb2+ through typical Lewis baseacid reactions. The tailored electron-donating methoxyl group (CH3O–) can cause an increased electron density on the benzene ring, which strengthens the interaction with undercoordinated Pb2+ via electrostatic interactions. This BMBC passivation can reduce the surface trap density, enlarge grains, prolong the charge lifetime, and cause a more suitable energy-level alignment. In addition, the hydrophobic tert-butyl in butoxycarbonyl (Boc-) group ensures that BMBC is uniformly covered and prevents harmful aggregation through steric repulsion at the perovskite/hole–transporting layer (HTL) interface, thus providing a hydrophobic umbrella to resist moisture invasion. Consequently, the combination of the above increases the efficiency of CsPbI3−xBrx PSC from 18.6% to 21.8%, the highest efficiency for this type of inorganic metal halide PSCs so far, as far as it is known. Moreover, the device exhibits higher environmental and thermal stability.

Original languageEnglish
Article number2301140
JournalAdvanced Materials
Volume35
Issue number31
DOIs
Publication statusPublished - Aug 3 2023

Keywords

  • CsPbIBr
  • all-inorganic perovskite solar cells
  • cysteine
  • defect passivation
  • molecular design

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering

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