Octahedral Distortion and Excitonic Behavior of Cs3Bi2Br9 Halide Perovskite at Low Temperature

Jin, Jianbo; Quan, Li Na; Gao, Mengyu; Chen, Chubai; Guo, Peijun; Yang, Peidong

doi:10.1021/acs.jpcc.2c07642

Octahedral Distortion and Excitonic Behavior of Cs₃Bi₂Br₉ Halide Perovskite at Low Temperature

Journal Article · Tue Feb 14 00:00:00 EST 2023 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c07642· OSTI ID:2234198

^[1]; Quan, Li Na ^[2]; ^[1]; ^[1]; ^[3]; ^[4]

University of California, Berkeley, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division; Virginia Tech, VA (United States)
Yale University, New Haven, CT (United States)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division; Kavli Energy NanoScience Institute, Berkeley, CA (United States)

The metal halide ionic octahedron, represented as [MX₆]^$$n$$- (M = metal cation, X = halide anion), serves as the basic structural unit in halide perovskites and plays a crucial role in determining their optoelectronic and chemical properties. Thus, it is possible to correlate the responses of metal halide perovskites to various environmental stimuli with the dynamic behaviors of the [MX₆]^$$n$$- octahedra. In this study, with the temperature-dependent single-crystal X ray diffraction (SCXRD) measurements on Cs₃Bi₂Br₉ 2D halide perovskites, we can identify two classes of distortions through the lowering of temperature: intraoctahedral distortion, which is the off-centering of Bi³⁺ cation within a [BiBr₆]^3– octahedron due to the Bi³⁺ 6s² lone pair electrons, and interoctahedral distortion, which is the collective misalignments among the [BiBr₆]^3– building blocks. Free exciton (FE) and self-trapped exciton (STE) models are used to study the relationship between the distortion of octahedra in Cs₃Bi₂Br₉ and the corresponding changes in its optoelectronic properties, which transform from dominating blue emission above 100 K to red emission at 4 K. In conclusion, this work provides new insights into the excitonic behaviors of perovskites and suggests a possibility that we can design and rationalize the optical properties of halide perovskites by regulating the environmental stimuli based on the knowledge of behaviors of the individual [MX₆]^$$n$$- building blocks.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Institutes of Health (NIH)

Grant/Contract Number:: AC02-05CH11231; S10OD023532

OSTI ID:: 2234198

Journal Information:: Journal of Physical Chemistry. C, Vol. 127, Issue 7; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Low dimensional perovskites
exciton
octahedron distortion

Octahedral Distortion and Excitonic Behavior of Cs3Bi2Br9 Halide Perovskite at Low Temperature

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Octahedral Distortion and Excitonic Behavior of Cs₃Bi₂Br₉ Halide Perovskite at Low Temperature