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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
Abstract
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 massmore »
- Authors:
-
[1];
[2];
[3];
[2];
[2];
[2];
[1]
- 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)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Oak Ridge Institute for Science and Education (ORISE); National Science Foundation (NSF)
- OSTI Identifier:
- 2217127
- Report Number(s):
- NREL/JA-5900-86718
Journal ID: ISSN 0897-4756; MainId:87493;UUID:04d5cb20-4dfa-4aa5-a48a-89576cdecbb7;MainAdminID:71094
- Grant/Contract Number:
- AC36-08GO28308; SC0014664; DMR-1729297
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 35; Journal Issue: 21; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; antimony halides; chiral; spin texture; symmetry breaking
Citation Formats
Maughan, Annalise E., Koknat, Gabrielle, Sercel, Peter C., Jana, Manoj K., Brunecky, Roman, Mitzi, David B., Berry, Joseph J., Blum, Volker, and Beard, Matthew C. Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides. United States: N. p., 2023.
Web. doi:10.1021/acs.chemmater.3c01733.
Maughan, Annalise E., Koknat, Gabrielle, Sercel, Peter C., Jana, Manoj K., Brunecky, Roman, Mitzi, David B., Berry, Joseph J., Blum, Volker, & Beard, Matthew C. Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides. United States. https://doi.org/10.1021/acs.chemmater.3c01733
Maughan, Annalise E., Koknat, Gabrielle, Sercel, Peter C., Jana, Manoj K., Brunecky, Roman, Mitzi, David B., Berry, Joseph J., Blum, Volker, and Beard, Matthew C. Tue .
"Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides". United States. https://doi.org/10.1021/acs.chemmater.3c01733.
@article{osti_2217127,
title = {Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides},
author = {Maughan, Annalise E. and Koknat, Gabrielle and Sercel, Peter C. and Jana, Manoj K. and Brunecky, Roman and Mitzi, David B. and Berry, Joseph J. and Blum, Volker and Beard, Matthew C.},
abstractNote = {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.},
doi = {10.1021/acs.chemmater.3c01733},
journal = {Chemistry of Materials},
number = 21,
volume = 35,
place = {United States},
year = {Tue Oct 24 00:00:00 EDT 2023},
month = {Tue Oct 24 00:00:00 EDT 2023}
}
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