Surface reconstruction of tetragonal methylammonium lead triiodide

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 PbI...

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Autores principales:	Azimatu Seidu, Marc Dvorak, Jari Järvi, Patrick Rinke, Jingrui Li
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Biotechnology TP248.13-248.65 Physics QC1-999
Acceso en línea:	https://doaj.org/article/948ce1fee6c64cf786ae5acde0488565
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spelling	oai:doaj.org-article:948ce1fee6c64cf786ae5acde04885652021-12-01T18:51:23ZSurface reconstruction of tetragonal methylammonium lead triiodide2166-532X10.1063/5.0067108https://doaj.org/article/948ce1fee6c64cf786ae5acde04885652021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0067108https://doaj.org/toc/2166-532XWe 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.Azimatu SeiduMarc DvorakJari JärviPatrick RinkeJingrui LiAIP Publishing LLCarticleBiotechnologyTP248.13-248.65PhysicsQC1-999ENAPL Materials, Vol 9, Iss 11, Pp 111102-111102-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biotechnology TP248.13-248.65 Physics QC1-999
spellingShingle	Biotechnology TP248.13-248.65 Physics QC1-999 Azimatu Seidu Marc Dvorak Jari Järvi Patrick Rinke Jingrui Li Surface reconstruction of tetragonal methylammonium lead triiodide
description	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.
format	article
author	Azimatu Seidu Marc Dvorak Jari Järvi Patrick Rinke Jingrui Li
author_facet	Azimatu Seidu Marc Dvorak Jari Järvi Patrick Rinke Jingrui Li
author_sort	Azimatu Seidu
title	Surface reconstruction of tetragonal methylammonium lead triiodide
title_short	Surface reconstruction of tetragonal methylammonium lead triiodide
title_full	Surface reconstruction of tetragonal methylammonium lead triiodide
title_fullStr	Surface reconstruction of tetragonal methylammonium lead triiodide
title_full_unstemmed	Surface reconstruction of tetragonal methylammonium lead triiodide
title_sort	surface reconstruction of tetragonal methylammonium lead triiodide
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/948ce1fee6c64cf786ae5acde0488565
work_keys_str_mv	AT azimatuseidu surfacereconstructionoftetragonalmethylammoniumleadtriiodide AT marcdvorak surfacereconstructionoftetragonalmethylammoniumleadtriiodide AT jarijarvi surfacereconstructionoftetragonalmethylammoniumleadtriiodide AT patrickrinke surfacereconstructionoftetragonalmethylammoniumleadtriiodide AT jingruili surfacereconstructionoftetragonalmethylammoniumleadtriiodide
_version_	1718404706569551872

Surface reconstruction of tetragonal methylammonium lead triiodide

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