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

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: