Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment
Room-temperature films of black-phase cesium lead iodide (CsPbI3) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI3 in an orthorhombic polymorph. We demonstrate that this polym...
| Main Authors: | , , , , , , |
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| Format: | Journal article |
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American Chemical Society
2018
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| _version_ | 1797085258708942848 |
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| author | Sutton, R Filip, M Haghighirad, A Sakai, N Wenger, B Giustino, F Snaith, H |
| author_facet | Sutton, R Filip, M Haghighirad, A Sakai, N Wenger, B Giustino, F Snaith, H |
| author_sort | Sutton, R |
| collection | OXFORD |
| description | Room-temperature films of black-phase cesium lead iodide (CsPbI3) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI3 in an orthorhombic polymorph. We demonstrate that this polymorph is adopted by both powders and thin films of black-phase CsPbI3, fabricated either by high- or low-temperature processes. We perform electronic band structure calculations for the orthorhombic polymorph and find agreement with experimental data and close similarities with orthorhombic methylammonium lead iodide. We investigate the structural transitions and thermodynamic stability of the various polymorphs of CsPbI3 and show that the orthorhombic polymorph is the most stable among its other perovskite polymorphs, but it remains less stable than the yellow nonperovskite polymorph. |
| first_indexed | 2024-03-07T02:06:26Z |
| format | Journal article |
| id | oxford-uuid:9f2752a8-e949-4c1c-87a8-f1165be4f989 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T02:06:26Z |
| publishDate | 2018 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:9f2752a8-e949-4c1c-87a8-f1165be4f9892022-03-27T00:55:22ZCubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experimentJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9f2752a8-e949-4c1c-87a8-f1165be4f989Symplectic Elements at OxfordAmerican Chemical Society2018Sutton, RFilip, MHaghighirad, ASakai, NWenger, BGiustino, FSnaith, HRoom-temperature films of black-phase cesium lead iodide (CsPbI3) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI3 in an orthorhombic polymorph. We demonstrate that this polymorph is adopted by both powders and thin films of black-phase CsPbI3, fabricated either by high- or low-temperature processes. We perform electronic band structure calculations for the orthorhombic polymorph and find agreement with experimental data and close similarities with orthorhombic methylammonium lead iodide. We investigate the structural transitions and thermodynamic stability of the various polymorphs of CsPbI3 and show that the orthorhombic polymorph is the most stable among its other perovskite polymorphs, but it remains less stable than the yellow nonperovskite polymorph. |
| spellingShingle | Sutton, R Filip, M Haghighirad, A Sakai, N Wenger, B Giustino, F Snaith, H Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title | Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title_full | Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title_fullStr | Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title_full_unstemmed | Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title_short | Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment |
| title_sort | cubic or orthorhombic revealing the crystal structure of metastable black phase cspbi3 by theory and experiment |
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