Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>
<p dir="ltr">The hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> has enabled solar cells to reach an efficiency of about 20%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such expl...
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2015
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| _version_ | 1864513557181235200 |
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| author | Carlo Motta (2884388) |
| author2 | Fedwa El-Mellouhi (2011099) Sabre Kais (1409968) Nouar Tabet (4390462) Fahhad Alharbi (19687135) Stefano Sanvito (1294110) |
| author2_role | author author author author author |
| author_facet | Carlo Motta (2884388) Fedwa El-Mellouhi (2011099) Sabre Kais (1409968) Nouar Tabet (4390462) Fahhad Alharbi (19687135) Stefano Sanvito (1294110) |
| author_role | author |
| dc.creator.none.fl_str_mv | Carlo Motta (2884388) Fedwa El-Mellouhi (2011099) Sabre Kais (1409968) Nouar Tabet (4390462) Fahhad Alharbi (19687135) Stefano Sanvito (1294110) |
| dc.date.none.fl_str_mv | 2015-04-27T09:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1038/ncomms8026 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Revealing_the_role_of_organic_cations_in_hybrid_halide_perovskite_CH_sub_3_sub_NH_sub_3_sub_PbI_sub_3_sub_/27045268 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Inorganic chemistry Engineering Electrical engineering Hybrid halide perovskite CH3NH3PbI3 Solar cells Conversion efficiency Light-harvesting process Organic cations Molecular orientation |
| dc.title.none.fl_str_mv | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> has enabled solar cells to reach an efficiency of about 20%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van der Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic properties. For instance, if CH<sub>3</sub>NH<sub>3</sub> orients along a (011)-like direction, the PbI<sub>6</sub> octahedral cage will distort and the bandgap will become indirect. Our results suggest that molecular rotations, with the consequent dynamical change of the band structure, might be at the origin of the slow carrier recombination and the superior conversion efficiency of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> .</p><h2>Other Information</h2><p dir="ltr">Published in: Nature Communications<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/ncomms8026" target="_blank">https://dx.doi.org/10.1038/ncomms8026</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_a92b3d8ad55786c9d8da8d5d91c78843 |
| identifier_str_mv | 10.1038/ncomms8026 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27045268 |
| publishDate | 2015 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>Carlo Motta (2884388)Fedwa El-Mellouhi (2011099)Sabre Kais (1409968)Nouar Tabet (4390462)Fahhad Alharbi (19687135)Stefano Sanvito (1294110)Chemical sciencesInorganic chemistryEngineeringElectrical engineeringHybrid halide perovskiteCH3NH3PbI3Solar cellsConversion efficiencyLight-harvesting processOrganic cationsMolecular orientation<p dir="ltr">The hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> has enabled solar cells to reach an efficiency of about 20%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van der Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic properties. For instance, if CH<sub>3</sub>NH<sub>3</sub> orients along a (011)-like direction, the PbI<sub>6</sub> octahedral cage will distort and the bandgap will become indirect. Our results suggest that molecular rotations, with the consequent dynamical change of the band structure, might be at the origin of the slow carrier recombination and the superior conversion efficiency of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> .</p><h2>Other Information</h2><p dir="ltr">Published in: Nature Communications<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/ncomms8026" target="_blank">https://dx.doi.org/10.1038/ncomms8026</a></p>2015-04-27T09:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1038/ncomms8026https://figshare.com/articles/journal_contribution/Revealing_the_role_of_organic_cations_in_hybrid_halide_perovskite_CH_sub_3_sub_NH_sub_3_sub_PbI_sub_3_sub_/27045268CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/270452682015-04-27T09:00:00Z |
| spellingShingle | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Carlo Motta (2884388) Chemical sciences Inorganic chemistry Engineering Electrical engineering Hybrid halide perovskite CH3NH3PbI3 Solar cells Conversion efficiency Light-harvesting process Organic cations Molecular orientation |
| status_str | publishedVersion |
| title | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| title_full | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| title_fullStr | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| title_full_unstemmed | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| title_short | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| title_sort | Revealing the role of organic cations in hybrid halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> |
| topic | Chemical sciences Inorganic chemistry Engineering Electrical engineering Hybrid halide perovskite CH3NH3PbI3 Solar cells Conversion efficiency Light-harvesting process Organic cations Molecular orientation |