Surface reconstruction of tetragonal methylammonium lead triiodide

Azimatu Seidu*, Marc Dvorak, Jari Järvi, Patrick Rinke, Jingrui Li

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)
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We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density functional theory, we investigate the atomic and electronic structure of the tetragonal (I4cm) phase of MAPbI3. We analyzed surface models with MAI-termination (MAI-T) and PbI2-termination (PbI2-T). For both terminations, we studied the clean surface and a series of surface reconstructions. We find that the clean MAI-T model is more stable than its counterpart, PbI2-T. For the MAI-T, reconstructions with added or removed units of nonpolar MAI and PbI2 are most stable. The corresponding band structures reveal surface states originating from the conduction band. Despite the presence of such additional surface states, our stable reconstructed surface models do not introduce new states within the bandgap.
Original languageEnglish
Article number111102
Number of pages11
JournalAPL Materials
Issue number11
Publication statusPublished - 1 Nov 2021
MoE publication typeA1 Journal article-refereed


  • perovskite
  • methylammonium lead triiodide
  • density functional theory
  • surface thermodynamics
  • surface phase diagram
  • surface science
  • grand potential
  • photovoltaics
  • hybrid perovskite


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