| Autor: |
Dongzhou Zhang, Sagarmoy Mandal, Duck Young Chung, Jingui Xu, Nannan Shan, Mercouri G. Kanatzidis, Ming Chen |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Communications Chemistry, Vol 7, Iss 1, Pp 1-7 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2399-3669 |
| DOI: |
10.1038/s42004-024-01265-5 |
| Popis: |
Abstract Cesium lead bromide (CsPbBr3) is a prominent halide perovskite with extensive optoelectronic applications. In this study, we report the pressure modulation of CsPbBr3’s crystal structure and electronic properties at room temperature up to 5 GPa. We have observed a crystal structure transition from the orthorhombic Pnma space group to a new monoclinic phase in the space group P21/c at 2.08 GPa. The structure is associated with ~8% of density jump across the transition boundary. DFT calculations have suggested that the structure transition leads to a change in the electronic band structure, and there is an emergent indirect bandgap at the Pnma-P21/c phase transition boundary at 2.08 GPa. Across the transition boundary, the electronic band gap of CsPbBr3 increased from 2.07 eV to 2.38 eV, which explains its pressure-induced color change. Our study demonstrates the importance of using in-situ crystal structure in the electronic band structure calculations in halide perovskites. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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