Charge carrier mobility in hybrid halide perovskites
<p dir="ltr">The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility o...
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| مؤلفون آخرون: | , |
| منشور في: |
2015
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| الموضوعات: | |
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| _version_ | 1864513557648900096 |
|---|---|
| author | Carlo Motta (2884388) |
| author2 | Fedwa El-Mellouhi (2011099) Stefano Sanvito (1294110) |
| author2_role | author author |
| author_facet | Carlo Motta (2884388) Fedwa El-Mellouhi (2011099) Stefano Sanvito (1294110) |
| author_role | author |
| dc.creator.none.fl_str_mv | Carlo Motta (2884388) Fedwa El-Mellouhi (2011099) Stefano Sanvito (1294110) |
| dc.date.none.fl_str_mv | 2015-08-03T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1038/srep12746 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Charge_carrier_mobility_in_hybrid_halide_perovskites/27045046 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Hybrid halide perovskites Charge transport properties Density functional theory (DFT) Boltzmann theory Diffusive transport Relaxation time approximation |
| dc.title.none.fl_str_mv | Charge carrier mobility in hybrid halide perovskites |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5–10 cm<sup>2</sup>V−<sup>1</sup>s−<sup>1</sup> and that for holes within 1–5 cm<sup>2</sup>V−<sup>1</sup>s−<sup>1</sup>, where the variations depend on the crystal structure investigated and the level of doping. Such results, in good agreement with recent experiments, set the relaxation time to about 1 ps, which is the time-scale for the molecular rotation at room temperature. For the room temperature tetragonal phase we explore two possible orientations of the organic cations and find that the mobility has a significant asymmetry depending on the direction of the current with respect to the molecular axis. This is due mostly to the way the PbI<sub>3</sub> octahedral symmetry is broken. Interestingly we find that substituting I with Cl has minor effects on the mobilities. Our analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials.</p><h2>Other Information</h2><p dir="ltr">Published in: Scientific Reports<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1038/srep12746" target="_blank">https://dx.doi.org/10.1038/srep12746</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_ba0f3507cd329ffaec39404be911f781 |
| identifier_str_mv | 10.1038/srep12746 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27045046 |
| publishDate | 2015 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Charge carrier mobility in hybrid halide perovskitesCarlo Motta (2884388)Fedwa El-Mellouhi (2011099)Stefano Sanvito (1294110)Chemical sciencesPhysical chemistryHybrid halide perovskitesCharge transport propertiesDensity functional theory (DFT)Boltzmann theoryDiffusive transportRelaxation time approximation<p dir="ltr">The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5–10 cm<sup>2</sup>V−<sup>1</sup>s−<sup>1</sup> and that for holes within 1–5 cm<sup>2</sup>V−<sup>1</sup>s−<sup>1</sup>, where the variations depend on the crystal structure investigated and the level of doping. Such results, in good agreement with recent experiments, set the relaxation time to about 1 ps, which is the time-scale for the molecular rotation at room temperature. For the room temperature tetragonal phase we explore two possible orientations of the organic cations and find that the mobility has a significant asymmetry depending on the direction of the current with respect to the molecular axis. This is due mostly to the way the PbI<sub>3</sub> octahedral symmetry is broken. Interestingly we find that substituting I with Cl has minor effects on the mobilities. Our analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials.</p><h2>Other Information</h2><p dir="ltr">Published in: Scientific Reports<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1038/srep12746" target="_blank">https://dx.doi.org/10.1038/srep12746</a></p>2015-08-03T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1038/srep12746https://figshare.com/articles/journal_contribution/Charge_carrier_mobility_in_hybrid_halide_perovskites/27045046CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/270450462015-08-03T03:00:00Z |
| spellingShingle | Charge carrier mobility in hybrid halide perovskites Carlo Motta (2884388) Chemical sciences Physical chemistry Hybrid halide perovskites Charge transport properties Density functional theory (DFT) Boltzmann theory Diffusive transport Relaxation time approximation |
| status_str | publishedVersion |
| title | Charge carrier mobility in hybrid halide perovskites |
| title_full | Charge carrier mobility in hybrid halide perovskites |
| title_fullStr | Charge carrier mobility in hybrid halide perovskites |
| title_full_unstemmed | Charge carrier mobility in hybrid halide perovskites |
| title_short | Charge carrier mobility in hybrid halide perovskites |
| title_sort | Charge carrier mobility in hybrid halide perovskites |
| topic | Chemical sciences Physical chemistry Hybrid halide perovskites Charge transport properties Density functional theory (DFT) Boltzmann theory Diffusive transport Relaxation time approximation |