A metal-semiconductor transition triggered by atomically flat zigzag edge in monolayer transition-metal dichalcogenides |
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Authors: | Yang Ni Yan-Dong Guo Xiao-Hong Yan Hong-Li Zeng Ying Zhang Xin-Yu Chen Xue-Yang Shen |
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Affiliation: | 1. College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;2. Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing 210023, China;3. College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;4. School of Material Science and Engineering, Jiangsu University, Zhenjiang, 212013, China;5. College of Natural Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China |
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Abstract: | Due to the structure of three stacked layers, monolayer transition-metal dichalcogenides (TMDs) is different from graphene. Creating atomically flat graphene-like edges in them has long been expected, which is crucial to the modulation of electronic structures in two-dimensional systems. Recently, by thermal annealing, Chen et al. [21] successfully synthesized atomically flat Mo-terminated edge in monolayer MoS2. Inspired by this, through first-principles calculations, we studied the electronic and transport properties of typical TMD monolayers with transition atom-terminated flat zigzag edges, i.e., ScS2, VS2, CrS2, FeS2, NiS2, MoS2 and WS2. It is found that the nanoribbons with and without flat edges are both metallic. Interestingly, the vacancy in the flat edge could open a transmission gap at the Fermi level in the ScS2 ribbon, and trigger a metal-semiconductor transition. Further analysis shows that, the opening of bandgap around the Fermi level induced by the specific pattern of vacancies is the mechanism behind, which could be used as an modulating method for electronic structures. We believe our results are quite beneficial for the development of many other monolayer transition-metal dichalcogenides configurations, showing great application potential. |
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Keywords: | Transition-metal dichalcogenides (TMDs) Density functional theory (DFT) Atomically flat zigzag edge Metal-semiconductor |
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