期刊
PHYSICAL REVIEW B
卷 103, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.103.245410
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/P01139X/1]
- University of Warwick Chancellor's Scholarships
- EPSRC [EP/P020232/1]
- EPSRC [EP/P01139X/1, EP/P020232/1] Funding Source: UKRI
The study investigates the electronic properties of monolayer transition metal dichalcogenide materials with aliovalent doping, using Nb-doped WS2 as an example. Electronic structure calculations and conductivity calculations on realistic models show that a high level of anisotropy can be expected in properties, including conductivity. Predictions suggest in-plane conductivity anisotropy as high as 5:1, the highest observed in any TMDC system in the [Mo,W][S,Se](2) class.
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 band-structure 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.
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