Band gap modulation of transition-metal dichalcogenide MX2 nanosheets by in-plane strain |
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| Institution: | 1. School of Physics & Engineering, Henan University of Science &Technology, Kaiyuan Road 263, Luoyang 471023, China;2. National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology and Department of Physics, Northwest University, Xi’an 710069, China;1. Physics Department, Faculty of Science and Science Education, School of Science, University of Sulaimani, Kurdistan Region, Iraq;2. Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland;3. Department of Mechanical Engineering, National United University, 1, Lienda, Miaoli 36003, Taiwan;4. School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik, Iceland;1. College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018, China;2. College of Optical and Electronic technology, China Jiliang University, Hangzhou, 310018, China;1. Al Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Department of Physics, Riyadh, Saudi Arabia;2. The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Miramare-Trieste, Italy;3. Mathematics Department, Faculty of Science, Sohag University, Sohag, Egypt |
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| Abstract: | The electronic properties of quasi-two-dimensional honeycomb structures of MX2 nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX2 nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX2, MoX2 need a smaller critical tensile strain for the band gap close, and MSe2 need a smaller critical compressive strain than MS2. Taking bilayer MoS2 as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX2 nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application. |
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| Keywords: | Transition-metal dichalcogenides nanosheet Band engineering First principles calculation |
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