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Pressure induced structural and electronic band transition in CsPbBr3

文献类型:期刊论文

作者Dongzhou Zhang; Sagarmoy Mandal; Duck Young Chung; Jingui Xu; Nannan Shan; Mercouri G. Kanatzidis; Ming Chen
刊名Communications Chemistry
出版日期2024
卷号7期号:1
DOI10.1038/s42004-024-01265-5
英文摘要

 Cesium lead bromide (CsPbBr 3 ) is a prominent halide perovskite with extensive optoelectronic applications. In this study, we report the pressure modulation of CsPbBr 3’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 P2 1 /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-P2 1 /c phase transition boundary at 2.08 GPa. Across the transition boundary, the electronic band gap of CsPbBr 3 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.

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语种英语
源URL[http://ir.gyig.ac.cn/handle/42920512-1/15724]  
专题地球化学研究所_矿床地球化学国家重点实验室
作者单位1.GeoSoilEnviroCARS, University of Chicago, Argonne, IL, USA
2.Department of Chemistry, Purdue University, West Lafayette, IN, USA
3.Materials Science Division, Argonne National Laboratory, Argonne, IL, USA
4.Institute of Geochemistry, Chinese Academy of Sciences, Guiyang, Guizhou, China
5.Research Computing at Purdue University, West Lafayette, IN, USA
6.Department of Chemistry, Northwestern University, Evanston, IL, USA
推荐引用方式
GB/T 7714
Dongzhou Zhang,Sagarmoy Mandal,Duck Young Chung,et al. Pressure induced structural and electronic band transition in CsPbBr3[J]. Communications Chemistry,2024,7(1).
APA Dongzhou Zhang.,Sagarmoy Mandal.,Duck Young Chung.,Jingui Xu.,Nannan Shan.,...&Ming Chen.(2024).Pressure induced structural and electronic band transition in CsPbBr3.Communications Chemistry,7(1).
MLA Dongzhou Zhang,et al."Pressure induced structural and electronic band transition in CsPbBr3".Communications Chemistry 7.1(2024).

入库方式: OAI收割

来源:地球化学研究所

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