Surface reconstruction of tetragonal methylammonium lead triiodide
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Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2021-11-01
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Language
en
Pages
11
Series
APL Materials, Volume 9
Abstract
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.Description
Keywords
perovskite, methylammonium lead triiodide, density functional theory, surface thermodynamics, surface phase diagram, surface science, grand potential, photovoltaics, hybrid perovskite
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Citation
Seidu, A, Dvorak, M, Järvi, J, Rinke, P & Li, J 2021, ' Surface reconstruction of tetragonal methylammonium lead triiodide ', APL Materials, vol. 9, no. 11, 111102 . https://doi.org/10.1063/5.0067108
