TY - JOUR
T1 - Crystal structure and luminescence properties of lead-free metal halides (C6H5CH2NH3)3MBr6(M = Bi and Sb)
AU - Chen, Da
AU - Dai, Fulong
AU - Hao, Shiqiang
AU - Zhou, Guojun
AU - Liu, Quanlin
AU - Wolverton, Christopher
AU - Zhao, Jing
AU - Xia, Zhiguo
N1 - Funding Information:
This work was funded by the Beijing Natural Science Foundation (2182080) and the National Natural Science Foundation of China (51702329, 51961145101 and 51972021). This work was also supported by the Fundamental Research Funds for the Central Universities FRF-TP-18-005A1 and FRF-IDRY-19-005. S. H. and C. W. (DFT calculations) acknowledge support from the Department of Energy, Office of Science Basic Energy Sciences under Grant DE-SC0014520. Access to QUEST, the supercomputing resources facilities at Northwestern University, is also acknowledged.
Publisher Copyright:
© The Royal Society of Chemistry 2020.
PY - 2020/6/14
Y1 - 2020/6/14
N2 - 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.
AB - 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.
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U2 - 10.1039/d0tc00562b
DO - 10.1039/d0tc00562b
M3 - Article
AN - SCOPUS:85086315087
VL - 8
SP - 7322
EP - 7329
JO - Journal of Materials Chemistry C
JF - Journal of Materials Chemistry C
SN - 2050-7526
IS - 22
ER -