Revisiting the pressure-induced phase transitions of Methylammonium Lead Bromide Perovskite
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866929222035963904 |
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| author | Liang, Akun Gonzalez-Platas, Javier Turnbull, Robin Popescu, Catalin Fernandez-Guillen, Ismael Abargues, Rafael Boix, Pablo P. Shi, Lan-Ting Errandonea, Daniel |
| author_facet | Liang, Akun Gonzalez-Platas, Javier Turnbull, Robin Popescu, Catalin Fernandez-Guillen, Ismael Abargues, Rafael Boix, Pablo P. Shi, Lan-Ting Errandonea, Daniel |
| contents | The high-pressure crystal structure evolution of CH3NH3PbBr3 (MAPbBr3) perovskite has been investigated by single-crystal X-ray diffraction and synchrotron-based powder X-ray diffraction. Single-crystal X-ray diffraction reveals that the crystal structure of MAPbBr3 undergoes two phase transitions following the space-group sequence: Pm-3m-to-Im3-to-Pmn21. The transitions take place at around 0.8 and 1.8 GPa, respectively. This result is contradicting the previously reported phase transition sequence: Pm-3m-to-Im3-to-Pnma. In this work the crystal structures of each of the three phases are determined from single-crystal X-ray diffraction analysis which is later supported by Rietveld refinement of powder X-ray diffraction patterns. The pressure dependence of the crystal lattice parameters and unit-cell volumes are determined from the two aforementioned techniques, as well as the bulk moduli for each phase. The bandgap behaviour of MAPbBr3 has been studied up to around 4 GPa, by the means of single-crystal optical-absorption experiments. The evolution of the bandgap has been well explained using the pressure dependence of the Pb-Br bond distance and Pb-Br-Pb angles as determined from single-crystal X-ray diffraction experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_13468 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Revisiting the pressure-induced phase transitions of Methylammonium Lead Bromide Perovskite Liang, Akun Gonzalez-Platas, Javier Turnbull, Robin Popescu, Catalin Fernandez-Guillen, Ismael Abargues, Rafael Boix, Pablo P. Shi, Lan-Ting Errandonea, Daniel Materials Science The high-pressure crystal structure evolution of CH3NH3PbBr3 (MAPbBr3) perovskite has been investigated by single-crystal X-ray diffraction and synchrotron-based powder X-ray diffraction. Single-crystal X-ray diffraction reveals that the crystal structure of MAPbBr3 undergoes two phase transitions following the space-group sequence: Pm-3m-to-Im3-to-Pmn21. The transitions take place at around 0.8 and 1.8 GPa, respectively. This result is contradicting the previously reported phase transition sequence: Pm-3m-to-Im3-to-Pnma. In this work the crystal structures of each of the three phases are determined from single-crystal X-ray diffraction analysis which is later supported by Rietveld refinement of powder X-ray diffraction patterns. The pressure dependence of the crystal lattice parameters and unit-cell volumes are determined from the two aforementioned techniques, as well as the bulk moduli for each phase. The bandgap behaviour of MAPbBr3 has been studied up to around 4 GPa, by the means of single-crystal optical-absorption experiments. The evolution of the bandgap has been well explained using the pressure dependence of the Pb-Br bond distance and Pb-Br-Pb angles as determined from single-crystal X-ray diffraction experiments. |
| title | Revisiting the pressure-induced phase transitions of Methylammonium Lead Bromide Perovskite |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.13468 |