Atomistic Mechanism of Broadband Emission in Metal Halide Perovskites

Wang, Xiaoming; Meng, Weiwei; Liao, Weiqiang; Wang, Jianbo; Xiong, Ren-Gen; Yan, Yanfa

doi:10.1021/acs.jpclett.8b03717

Atomistic Mechanism of Broadband Emission in Metal Halide Perovskites

Journal Article · Mon Jan 14 00:00:00 EST 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b03717· OSTI ID:1543675

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Univ. of Toledo, OH (United States)
Univ. of Toledo, OH (United States); Wuhan Univ. (China)
Southeast Univ., Nanjing (China)
Wuhan Univ. (China)

Broadband emission is attributed to the formation of self-trapped excitons (STEs) due to the strong electron–phonon coupling. Interestingly, it has been observed in only certain three-dimensional and low-dimensional metal halide perovskites. In this study, we show by density functional theory calculation that a low electronic dimensionality is a prerequisite for the formation of STE and, therefore, broadband emission. We further show that multiple STE structures exist in each perovskite exhibiting broadband emission. However, only the STE with Jahn–Teller-like octahedral distortion is mainly responsible for the observed broadband emission, though it may not be the lowest-energy structure. Lastly, our results provide important insights for designing perovskite materials for broadband emissions with preferred chromaticity coordinator or color temperature.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543675

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 3 Vol. 10; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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