1136 50 15943 2 52636 document 15943 input_files.zip application/zip 28a4942fec84574a5f218e429fb1012a MD5 36229 2022-04-14 11:07:44 https://researchdata.bath.ac.uk/1136/1/input_files.zip 1136 1 1 application/zip other 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. en public cc_by

input_files.zip

data archive 4236 disk0/00/00/11/36 2022-05-18 09:12:38 2024-07-15 10:59:58 2022-05-18 09:12:38 data_collection show Zibouche Nourdine N.Zibouche@bath.ac.uk 0000-0001-8768-8271 University of Bath FALSE Gunasekera Surani S.M.Gunasekera@bath.ac.uk University of Bath FALSE Wolverson Daniel D.Wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath FALSE Mucha-Kruczynski Marcin M.Mucha-Kruczynski@bath.ac.uk 0000-0002-6597-3888 University of Bath TRUE GE0030 dept_physics dept_chem Quantum Espresso, Janus monolayers of transition metal dichalcogenides, 2D materials, rhenium dichalcogenides 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. 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. 2022-05-17 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L015544/1 EPSRC Centre for Doctoral Training in Condensed Matter Physics Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/P020224/1 GW4 Tier 2 HPC Centre for Advanced Architectures cent_nan Plane wave density functional theory self consistent field calculations of electronic and phononic band structure. 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. Quantum Espresso version 6.7 (GNU open source licence). See https://www.quantum-espresso.org/ https://researchportal.bath.ac.uk/en/publications/93ce4692-7916-4d62-acba-aae9a3cc37b6 en 1 10.15125/BATH-01136 https://doi.org/10.1103/PhysRevMaterials.6.054002 pub open Dataset