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Data for Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1-xNbxS2
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Loh, Siow Mean, Xia, Xue, Wilson, Neil R. and Hine, Nicholas (2021) Data for Strong in-plane anisotropy in the electronic properties of doped transition metal dichalcogenides exhibited in W1-xNbxS2. [Dataset]
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W1-xNbxS2_data.tar.gz - Published Version Available under License Creative Commons Attribution 4.0. Download (136Mb) |
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Plain Text (Readme file)
Readme.txt - Published Version Available under License Creative Commons Attribution 4.0. Download (1950b) |
Official URL: http://wrap.warwick.ac.uk/152553/
Abstract
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.
Item Type: | Dataset | ||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry Q Science > QH Natural history T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
Library of Congress Subject Headings (LCSH): | Anisotropy, Transition metals -- Electric properties, Scanning transmission electron microscopy, Two-dimensional materials | ||||||||||||
Publisher: | University of Warwick, Department of Physics | ||||||||||||
Official Date: | 9 June 2021 | ||||||||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||||||||
Media of Output (format): | .tar.gz .txt | ||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
Copyright Holders: | University of Warwick | ||||||||||||
Description: | 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) 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 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: (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) 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. |
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Date of first compliant deposit: | 20 May 2021 | ||||||||||||
Date of first compliant Open Access: | 9 June 2021 | ||||||||||||
RIOXX Funder/Project Grant: |
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Contributors: |
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