Dataset for "Using In-Plane Anisotropy to Engineer Janus Monolayers of Rhenium Dichalcogenides"

The class of Janus two-dimensional (2D) transition metal dichalcogenides with two different interfaces is interesting due to the possibility to access properties different from the typical 2D materials. This dataset contains Quantum Espresso input files necessary to reproduce the density functional theory calculations within the associated publication. We used them to study the structural stability of 29 distinct ReX_{2-x}Y_{x} (X,Y=S,Se) structures, which can be obtained by selective exchange of exposed chalcogens in a ReX2 monolayer as well as to examine the lattice properties and electronic properties of the most stable Janus monolayers for given chalcogen composition. Additional information on the computational details of our work can be found in the Methods section of the published paper and the Supplemental Material linked to it.

Keywords:
Quantum Espresso, Janus monolayers of transition metal dichalcogenides, 2D materials, rhenium dichalcogenides
Subjects:
Materials sciences

Cite this dataset as:
Zibouche, N., Gunasekera, S., Wolverson, D., Mucha-Kruczynski, M., 2022. Dataset for "Using In-Plane Anisotropy to Engineer Janus Monolayers of Rhenium Dichalcogenides". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01136.

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Data

input_files.zip
application/zip (36kB)
Creative Commons: Attribution 4.0

Contains Quantum Espresso input files for 29 in-equivalent ReX_{2-x}Y_{x}, X,Y=S,Se, Janus monolayers as well as the crystalline phases of Re, S and Se. These input files were used to compute formation energies, lattice parameters, COHP, Bader charge and work functions.

Creators

Surani Gunasekera
University of Bath

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

Plane wave density functional theory self consistent field calculations of electronic and phononic band structure.

Data processing and preparation activities:

Quantum Espresso input files necessary to obtain electronic and phononic dispersions, formation energies and work functions for Janus monolayer of rhenium dichalcogenides. For interpretation of these input files and contents of the output files see the Quantum Espresso documentation.

Technical details and requirements:

Quantum Espresso version 6.7 (GNU open source licence). See https://www.quantum-espresso.org/

Additional information:

All files are plain text. Files "Re.atom.in", "S.atom.in" and "Se.atom.in" were used to obtain total energies of the respective elements in their crystal forms. The folders ReS2 and ReSe2 contain input files for the respective pristine materials and Janus monolayers derived from these via sulfurization or selenization. Subfolders "Xsub", X=1,2,3, contain files for structures with X chalcogens exchanged from one species to the other (S to Se or vice versa). Subfolders "Janus" contain files describing the full Janus structures, ReSSe or ReSeS. Finally, the atomic species occupying each lattice site can be determined from the input files (which list the species and position of each site) by comparison to the published paper.

Methodology link:

Zibouche, N., Gunasekera, S. M., Wolverson, D., and Mucha-kruczynski, M., 2022. Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides. Physical Review Materials, 6(5). Available from: https://researchportal.bath.ac.uk/en/publications/using-in-plane-anisotropy-to-engineer-janus-monolayers-of-rhenium.

Funders

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

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

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

GW4 Tier 2 HPC Centre for Advanced Architectures
EP/P020224/1

Publication details

Publication date: 17 May 2022
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01136

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1136

Related papers and books

Zibouche, N., Gunasekera, S. M., Wolverson, D., and Mucha-Kruczynski, M., 2022. Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides. Physical Review Materials, 6(5). Available from: https://doi.org/10.1103/physrevmaterials.6.054002.

Contact information

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

Contact person: Marcin Mucha-Kruczynski

Departments:

Faculty of Science
Physics
Chemistry

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology