Crystal structure and luminescence properties of lead-free metal halides (C6H5CH2NH3)3MBr6(M = Bi and Sb)

Da Chen, Fulong Dai, Shiqiang Hao, Guojun Zhou, Quanlin Liu, Christopher Wolverton, Jing Zhao*, Zhiguo Xia

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Scopus citations


Organic-inorganic hybrid metal halides have received extensive attention owing to their versatile structures and optoelectronic properties. Herein, we report two lead-free metal halides, (PMA)3BiBr6and (PMA)3SbBr6[PMA+: (C6H5CH2NH3)+, as the abbreviation of phenylmethylammonium], which possess iso-structural zero-dimensional structures and crystallize in the monoclinic space groupP21/c. (PMA)3BiBr6and (PMA)3SbBr6exhibit optical band gaps of ∼3.50 and 3.40 eV, respectively, and density functional theory calculations reveal their indirect bandgap behaviors. Upon 350 and 425 nm excitation, (PMA)3BiBr6and (PMA)3SbBr6exhibit broadband emission peaking at 510 nm and 625 nm with wide full-widths at half-maximum of ∼153 and 175 nm, respectively. The emission mechanism of the metal halides is attributed to self-trapped exciton emission. The relationship between the crystal structure and luminescence intensity is also discussed. Finally, both metal halides have high decomposition temperatures and are stable for long-term storage under ambient conditions, demonstrating their potential for optoelectronic applications.

Original languageEnglish (US)
Pages (from-to)7322-7329
Number of pages8
JournalJournal of Materials Chemistry C
Issue number22
StatePublished - Jun 14 2020

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry


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