Energy Level Tuning at the MAPbI3 Perovskite/Contact Interface Using Chemical Treatment

Daniele Meggiolaro*, Edoardo Mosconi, Andrew H. Proppe, Rafael Quintero-Bermudez, Shana O. Kelley, Edward H. Sargent, Filippo De Angelis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Scopus citations


Metal halide perovskites are rivaling established materials for thin film photovoltaics. Being able to tune interfacial alignment of energy levels may allow a further boost to the efficiency of perovskite optoelectronic devices. By using Density Functional Theory (DFT) modeling and experimental analysis, we show that the band edge energies of the prototypical MAPbI3 (MA = methylammonium) perovskite can in principle be varied by as much as 1 eV via postsynthetic chemical treatment. In particular, MAI-rich (PbI2-rich) surfaces induce an energy upshift (downshift) of the perovskite band energies, and this can either inhibit or favor hole transfer at the perovskite/HTL interface.

Original languageEnglish (US)
Pages (from-to)2181-2184
Number of pages4
JournalACS Energy Letters
Issue number9
StatePublished - Sep 13 2019

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry


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