2026-10-11T12:17:02Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33823030 2026-09-15T20:44:41Z portal_1197 item_type_3 month_year_09_2026

Data for Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1-xNbxS2 Siow Mean Loh (18340611) Xue Xia (124699) Neil R. Wilson (1300776) Nicholas Hine (7188104) Anisotropy Transition metals -- Electric properties Scanning transmission electron microscopy Two-dimensional materials Migrated from ePrints We study the electronic properties of monolayer transition metal dichalcogenide materials subjected to aliovalent doping, using Nb-doped WS2 as an exemplar. Scanning transmission electron microscopy imaging of the as-grown samples reveals an anisotropic Nb dopant distribution, prompting an investigation of anisotropy in electronic properties. Through electronic structure calculations on supercells representative of observed structures, we confirm that local Nb-atom distributions are consistent with energetic considerations, although kinetic processes occurring during sample growth must be invoked to explain the overall symmetry-breaking. We perform effective bandstructure and conductivity calculations on realistic models of the material that demonstrate that a high level of anisotropy can be expected in electronic properties including conductivity. In-plane anisotropy of the conductivity is predicted to be as high as 5:1, which is higher than previously observed in any TMDC system in the [Mo,W][S,Se]2 class.<br><br>The name of each folder corresponds to the figure shown in the paper. There are four kinds of calculations: (1) DFT calculations with package based on the plane wave basis function-CASTEP (version 17.21) Input files: input.cell (initial atomic structure and kpoint settings), input.param (parameter settings) Output files: output, output.geom (atomic structure after structure relaxation), bands (for plotting the bandstruture) Note: For fig. 3, fig. 4 and fig. S5, the structure relaxations were done by using CASTEP. Then the optimised atomic structures were used in ONETEP to get the files of spectral function and charge density. (2) LS-DFT calculations with package based on the NGWFs-ONETEP(version 4.5.15.4) Input files: input Output files: output, bands (for plotting the bandstruture), spectral_function.dat (for plotting the effective bandstruture within the first Brillouin zone of the primitive cell) Note: VBM, CBM, Flat_band-1 and Flat_band-2 in folder Fig-S5 are cube files to plot the charge density. (3) Monte Carlo simulation Parameter setting: x = 0.1 Temperature = 800 K Supercell size= 120x120 Interaction energy= -125.79 meV Run 20000 cycles to reach the thermal equilibrium (4) Post-processing package-BoltzTrap, read the output files (output and bands) from electronic spectroscopy calculation in CASTEP. conductivity_parallel.dat (conductivity along the direction parallel to the line) conductivity_perpendicular.dat (conductivity along the direction perpendicular to the line) ratio_conductivity.dat (ratio=conductivity along the direction parallel to the line/conductivity along the direction perpendicular to the line) Note: The lattice vectors of the supercell has been rotated to suit the setting of BoltzTrap for getting the conductivities along the directions we interested. Note: The j-dependent pseudopotentials were used in the calculations with spin-orbit coupling. 2021-06-09T00:00:00Z Dataset Dataset 10.82444/warw.33823030.v1 https://figshare.com/articles/dataset/Data_for_Strong_in-plane_anisotropy_in_the_electronic_properties_of_doped_transition_metal_dichalcogenides_exhibited_in_W1-xNbxS2/33823030 CC BY 4.0