Elucidating the Role of Contact-Induced Gap States and Passivation Molecules at Perovskite/Metal Contacts

Rakesh R. Pradhan, Mathan K. Eswaran, Anand S. Subbiah, Aslihan Babayigit, Stefaan De Wolf, Udo Schwingenschlögl*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Metal halide perovskite solar cells hold great promise as an efficient and cost-effective photovoltaic technology. However, carrier recombination at their contacts impedes progress toward this goal. In this study, considering the archetypical MAPbI3 perovskite and Au as a model electrode, we employ first-principles calculations to show how the mere presence of a metal near the perovskite induces in-gap states that may impair electronically this contact because of carrier recombination and Fermi level pinning. The states are not associated with any defect. We then investigate the suppression of the contact-induced gap states by introducing various passivation molecules to displace the metal from the perovskite surface. Our results highlight from a fundamental perspective the importance of contact displacement and passivation for efficient perovskite solar cells, thereby elucidating further the role of thin molecular interlayers in experimental devices. The elimination of contact-induced gap states can greatly aid perovskite solar cells in fulfilling their promise as a future mainstream source of renewable electricity.

Original languageEnglish (US)
Pages (from-to)4111-4118
Number of pages8
JournalACS Applied Energy Materials
Issue number8
StatePublished - Apr 24 2023

Bibliographical note

Funding Information:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST) under awards OSR-2018-CARF/CCF-3079 and OSR-CRG2018-737. For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.


  • in-gap states
  • nonradiative recombination
  • perovskite
  • solar cell
  • surface passivation

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Energy Engineering and Power Technology
  • Electrochemistry
  • Materials Chemistry
  • Electrical and Electronic Engineering


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