ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Investigating Se atom position and dimerization in new visible band gap semiconductor material YBi2O4Se
Abstract: We have recently synthesized the new semiconductor (band gap = 1.2 eV) YBi2O4Se, which has Se in a formal oxidation state of -1 on a 2D square net. Density functional theory calculations demonstrate that Se(-1) dimerisation is required to open a band gap in the compound. Neither ordered or disordered dimerisation is observed using X-Ray diffraction, likely due to Se having 8 Bi nearest neighbours. Here we propose measuring the diffraction pattern as a function of temperature from base to room temperature to elucidate the Se(-1) position and dynamics in this new family of visible gap semiconductors.
Principal Investigator: Dr Quinn Gibson
Local Contact: Dr Ivan da Silva Gonzalez
Experimenter: Miss Ammara Safdar
Experimenter: Dr Sacha Fop
DOI: 10.5286/ISIS.E.RB2420140
ISIS Experiment Number: RB2420140
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2420140-1 | GEM | 13 December 2027 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Quinn Gibson et al; (2024): Investigating Se atom position and dimerization in new visible band gap semiconductor material YBi2O4Se, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2420140
Data is released under the CC-BY-4.0 license.
