Dataset for "Site-specific symmetry sensitivity of angle-resolved photoemission spectroscopy in layered palladium diselenide"

PdSe$_2$ is an emerging 2D transition-metal dichalcogenide with band gap ranging from $\sim 1.3$~eV in the monolayer to a predicted semimetallic behavior in the bulk. Our measurements reveal the semiconducting nature of the bulk. Furthermore, constant binding-energy maps of reciprocal space display a remarkable site-specific sensitivity to the atomic arrangement and its symmetry. This dataset contains details necessary to reproduce the supporting density functional theory calculations within the associated publication. It also contains the raw experimental ARPES data.

Keywords:
Quantum Espresso, PdSe2, ARPES, band structure, 2D materials
Subjects:
Materials sciences

Cite this dataset as:
Wolverson, D., 2021. Dataset for "Site-specific symmetry sensitivity of angle-resolved photoemission spectroscopy in layered palladium diselenide". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01047.

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Data

projwfc.zip
application/zip (2kB)
Creative Commons: Attribution 4.0

Contains example Quantum Espresso input files for: variable cell relaxation (vc-relax.in) atomic position relaxation (relax.in) band structure calculation (bands.in, pdse2.bands.in) projection of wavefunctions onto atomic orbitals (projwfc.in)

3D maps.zip
application/zip (17MB)
Creative Commons: Attribution 4.0

This zipped file contains two sets of 3D angle-resolved photoemission (ARPES) maps obtained at the Spectromicroscopy beamline of the Elettra synchrotron. Each of these constructs a 3D ARPES data cube used to produce the sections of the PdSe2 band structure shown in Figures 2, 3, and 5 of the paper. The format and structure of the files requires proprietary software of the Spectromicroscopy beamline to read and analyse; please contact the corresponding authors of the paper to discuss this.

Creators

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

Plane wave density functional theory self consistent field calculations of electronic band structure. Angle-resolved photoemission spectroscopy at the Spectromicroscopy beamline of the Elettra synchrotron.

Data processing and preparation activities:

Quantum Espresso input files necessary to obtain orbital projections as a function of in-plane momentum for bulk PdSe2. For interpretation of these input files, see the Quantum Espresso documentation. For a key to the naming and contents of the output files, see the documentation for Quantum Espresso routine projwfc.x

Technical details and requirements:

Quantum Espresso version 6.7 (GNU open source licence). See https://www.quantum-espresso.org/ Beamline software (IGOR macros) local to Spectromicroscopy at Elettra are required to process the experimental data.

Additional information:

All files are plain text.

Funders

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

Fundamental Research and Applications in Nano-Electronics, Photonics, Engineering and Bio-Sciences
EP/G036101/1

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

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

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

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

Publication details

Publication date: 27 September 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01047

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1047

Related papers and books

Cattelan, M., Sayers, C. J., Wolverson, D., and Carpene, E., 2021. Site-specific symmetry sensitivity of angle-resolved photoemission spectroscopy in layered palladium diselenide. 2D Materials, 8(4), 045036. Available from: https://doi.org/10.1088/2053-1583/ac255a.

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

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology