Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides

Maughan, Annalise E.; Koknat, Gabrielle; Sercel, Peter C.; Jana, Manoj K.; Brunecky, Roman; Mitzi, David B.; Berry, Joseph J.; Blum, Volker; Beard, Matthew C.

doi:10.1021/acs.chemmater.3c01733

Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides

Journal Article · Tue Oct 24 00:00:00 EDT 2023 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.3c01733· OSTI ID:2217127

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National Renewable Energy Laboratory (NREL), Golden, CO (United States). Chemistry and Nanoscience Center
Duke University, Durham, NC (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Chiral organic building blocks can be incorporated into hybrid organic-inorganic metal-halide crystalline semiconductors so as to control and impact the interconversion between light, charge, and spin. Here, we report a series of hybrid antimony and bismuth halide materials of the general formula MBA₄B₂X₁₀ (B = Sb³⁺, Bi³⁺; X = Br^-, I^-) and study how chiral symmetry breaking imposed by the templating organic chiral methylbenzylammonium (MBA) cations induces symmetry breaking within the inorganic sublattice and leads to a unique spin-texture. The chiral MBA cations introduce two structural modifications to the metal-halide sublattice that consists of isolated edge-sharing dimers of B₂X₁₀ octahedra: (1) the dimers have a chiral spatial arrangement with respect to one another and (2) there is an asymmetric distortion of the two subunits within the individual dimers with a higher distortion caused by strong stereochemical activity of the Sb 5s² lone pair electrons. The structural distortions and chiral arrangement result in circular dichroism (CD) at the band edge of the inorganic framework with dissymmetry factors in the range of 10^-4. Chiral spin-splitting of the inorganic states, caused by breaking of the inversion symmetry and large spin-orbit coupling, is studied via density functional theory (DFT), and a multiband effective mass theory was developed that links the DFT-derived spin-splitting of helical character (i.e., spin expectation value not perpendicular to the crystal momentum) to the observed CD. Furthermore, we also find broad red photoluminescence from the MBA₄Sb₂Br₁₀ compounds, which we attribute to self-trapped excitonic emission driven by the large distortion due to the lone pair expression.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Oak Ridge Institute for Science and Education (ORISE); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)

Grant/Contract Number:: AC36-08GO28308; SC0014664

OSTI ID:: 2217127

Report Number(s):: NREL/JA--5900-86718; MainId:87493; UUID:04d5cb20-4dfa-4aa5-a48a-89576cdecbb7; MainAdminID:71094

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 21 Vol. 35; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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A chiral switchable photovoltaic ferroelectric 1D perovskite Hu, Yang; Florio, Fred; Chen, Zhizhong Science Advances, Vol. 6, Issue 9 https://doi.org/10.1126/sciadv.aay4213	journal	February 2020
Chiral-induced spin selectivity enables a room-temperature spin light-emitting diode Kim, Young-Hoon; Zhai, Yaxin; Lu, Haipeng Science, Vol. 371, Issue 6534 https://doi.org/10.1126/science.abf5291	journal	March 2021
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
antimony halides
chiral
spin texture
symmetry breaking

CCDC 2302675: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h93vs The current record is supplemented by this dataset	dataset	January 2023
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CCDC 2302677: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h93xv The current record is supplemented by this dataset	dataset	January 2023
CCDC 2302678: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h93yw The current record is supplemented by this dataset	dataset	January 2023
CCDC 2302679: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h93zx The current record is supplemented by this dataset	dataset	January 2023
CCDC 2302680: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h940z The current record is supplemented by this dataset	dataset	January 2023
CCDC 2302681: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h9410 The current record is supplemented by this dataset	dataset	January 2023
CCDC 2302682: Experimental Crystal Structure Determination E., Maughan, Annalise; Gabrielle, Koknat,; C., Sercel, Peter https://doi.org/10.5517/ccdc.csd.cc2h9421 The current record is supplemented by this dataset	dataset	January 2023
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Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides

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