Supporting information for "Valence band structure of ReSe2 investigated by angle-resolved photoemission spectroscopy"

Supporting information for "Valence band structure of ReSe2 investigated by angle-resolved photoemission spectroscopy"

Data here represents raw computational and experimental data for the following work: ReSe2 and ReS2 are unusual compounds amongst the layered transition metal dichalcogenides as a result of their low symmetry, with a characteristic in-plane anisotropy due to in-plane rhenium ‘chains’. They preserve inversion symmetry independent of the number of layers and, in contrast to more well-known transition metal dichalcogenides, bulk and few-monolayer Re-TMD compounds have been proposed to behave as electronically and vibrational decoupled layers. Here, we probe for the first time the electronic band structure of bulk ReSe2 by direct nanoscale angle-resolved photoemission spectroscopy. We find a highly anisotropic in- and out-of-plane electronic structure, with the valence band maxima located away from any particular high-symmetry direction. The effective mass doubles its value perpendicular to the Re chains and the interlayer van der Waals coupling generates significant electronic dispersion normal to the layers. Our density functional theory calculations, including spin-orbit effects, are in excellent agreement with these experimental findings.

Cite this dataset as:
Wolverson, D., 2017. Supporting information for "Valence band structure of ReSe2 investigated by angle-resolved photoemission spectroscopy". University of Bath. https://doi.org/10.15125/BATH-00332.

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Data

143.zip
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Quantum Espresso input files for structural optimisation of ReSe2 unit cell prior to band structure calculations. The atomic coordinates specified here were used to generate Figure 1 of the associated paper via freeware Jmol and Xcrysden codes.

149.zip
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Quantum Espresso (QE) input files for calculation of ReSe2 valence band structure from which simulated Fermi surface maps can be plotted. Raw output of the calculation is included in the standard QE format (see QE documentation). The data generated was used to make the Fermi surface section in Figure 2 of the associated paper via the commercial Origin package.

160-164.zip
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Quantum Espresso (QE) input files for calculation of ReSe2 valence band dispersion in the specific directions in reciprocal space discussed in the associated paper. The data generated was used in Figures 3 and 4 of the associated paper and was plotted using the commercial Origin package.

172.zip
application/zip (792kB)
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Quantum Espresso (QE) input files for calculation of ReSe2 valence band structure over the whole volume of the Brillouin zone, from which the three dimensional Fermi surface can be plotted. Raw output of the calculation is included in the standard QE format (see QE documentation). The data generated was used in Figure 5 of the associated paper and was plotted using the commercial Matlab package.

20160414_ReSe2_FS_1.zip
application/zip (479MB)
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Angle-resolved photoemission data for ReSe2 obtained at the ANTARES beamline of the SOLEIL synchrotron, Paris, in format readable by the commercial Igor package using proprietary macros developed at SOLEIL. This data may only be used with the consent of the SOLEIL co-authors on the associated paper. This data was used to generate parts of Figures 2, 3, and 4.

20160414_ReSe2_FS_2.zip
application/zip (623MB)
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Angle-resolved photoemission data for ReSe2 obtained at the ANTARES beamline of the SOLEIL synchrotron, Paris, in format readable by the commercial Igor package using proprietary macros developed at SOLEIL. This data may only be used with the consent of the SOLEIL co-authors on the associated paper. This data was used to generate parts of Figures 2, 3, and 4.

20160414_ReSe2_FS_3.zip
application/zip (543MB)
All Rights Reserved

Angle-resolved photoemission data for ReSe2 obtained at the ANTARES beamline of the SOLEIL synchrotron, Paris, in format readable by the commercial Igor package using proprietary macros developed at SOLEIL. This data may only be used with the consent of the SOLEIL co-authors on the associated paper. This data was used to generate parts of Figures 2, 3, and 4.

20160415_ReSe2_ ... gyDependent.zip
application/zip (230MB)
All Rights Reserved

Angle-resolved photoemission data for ReSe2 obtained at the ANTARES beamline of the SOLEIL synchrotron, Paris, in format readable by the commercial Igor package using proprietary macros developed at SOLEIL. This data may only be used with the consent of the SOLEIL co-authors on the associated paper. This data was used to generate parts of Figure 5.

Mixed access regime: The data are openly available for inspection. The data may not be further re-used, however, without agreement from the data originator. Further details are available on request.

Creators

Daniel Wolverson
University of Bath

Contributors

Lewis Hart
Data Collector
University of Bath

James Webb
Data Collector
University of Bath

Marcin Mucha-Kruczynski
Data Collector
University of Bath

Simon Bending
Data Collector
University of Bath

Sara Dale
Data Collector
University of Bath

University of Bath
Rights Holder

Documentation

Data collection method:

Experimental data: angle resolved photoemission (ARPES) at the ANTARES beamline of the SOLEIL synchrotron, Paris Computational data: generated by the Quantum Espresso code.

Data processing and preparation activities:

Experimental data processed via proprietary SOLEIL macros within the commercial Igor data analysis software.

Technical details and requirements:

SOLEIL macros, Igor code. Contact authors of this paper based at SOLEIL for more information.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Nano-ARPES Studies of Novel Transition Metal Dichalcogenides
EP/P004830/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Tailoring Magnetic Properties of MN-CR Chalcogenide Alloys and Heterostructures
EP/M022188/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

EPSRC Centre for Doctoral Training in Condensed Matter Physics
EP/L015544/1

Publication details

Publication date: 24 January 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00332

URL for this record: https://researchdata.bath.ac.uk/id/eprint/332

Related articles

Hart, L. S., Webb, J. L., Dale, S., Bending, S. J., Mucha-Kruczynski, M., Wolverson, D., Chen, C., Avila, J. and Asensio, M. C., 2017. Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy. Scientific Reports, 7(1). Available from: https://doi.org/10.1038/s41598-017-05361-6.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Daniel Wolverson

Departments:

Faculty of Science
Physics