Reconfiguring the Band-Edge States of Photovoltaic Perovskites by Conjugated Organic Cations

Jingjing Xue, Rui Wang, Xihan Chen, Canglang Yao, Xiaoyun Jin, Kai-Li Wang, Wenchao Huang, Tianyi Huang, Yepin Zhao, Yaxin Zhai, Dong Meng, Shaun Tan, Ruzhang Liu, Zhao-Kui Wang, Chenhui Zhu, Kai Zhu, Matthew Beard, Yanfa Yan, Yang Yang

Research output: Contribution to journalArticlepeer-review

194 Scopus Citations


The band edges of metal-halide perovskites with a general chemical structure of ABX3(A, usually a monovalent organic cation; B, a divalent cation; and X, a halide anion) are constructed mainly of the orbitals from B and X sites. Hence, the structural and compositional varieties of the inorganic B-X framework are primarily responsible for regulating their electronic properties, whereas A-site cations are thought to only help stabilize the lattice and not to directly contribute to near-edge states. We report a p-conjugation-induced extension of electronic states of A-site cations that affects perovskite frontier orbitals. The p-conjugated pyrene-containing A-site cations electronically contribute to the surface band edges and influence the carrier dynamics, with a properly tailored intercalation distance between layers of the inorganic framework. The ethylammonium pyrene increased hole mobilities, improved power conversion efficiencies relative to that of a reference perovskite, and enhanced device stability.

Original languageAmerican English
Pages (from-to)636-640
Number of pages5
Issue number6529
StatePublished - 5 Feb 2021

Bibliographical note

Publisher Copyright:
© 2021 American Association for the Advancement of Science. All rights reserved.

NREL Publication Number

  • NREL/JA-5900-77174


  • perovskite
  • surface chemistry
  • surface recombination


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