Structure and electronic properties of transition metal dichalcogenide MX2 (M = Mo,W, Nb; X = S,Se) monolayers with grain boundaries |
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| Authors: | Zhiguo Wang Qiulei Su G.Q. Yin Jianjian Shi Huiqiu Deng J. Guan M.P. Wu Y.L. Zhou H.L. Lou Y.Q. Fu |
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| Affiliation: | 1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, PR China;2. Joint Laboratory of Police Equipment of UESTC, Chengdu, 610054, PR China;3. Department of Applied Physics, Hunan University, Changsha, 410082, PR China;4. Thin Film Centre, Scottish Universities Physics Alliance (SUPA), University of the West of Scotland, Paisley, PA1 2BE, UK |
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| Abstract: | Layered transition metal dichalcogenides with unique mechanical, electronic, optical, and chemical properties can be used for novel nanoelectronic and optoelectronic devices. Large-area monolayers synthesized using chemical vapor deposition are often polycrystals with many dislocations and grain boundaries (GBs). In the present paper, atomic structure and electronic properties of MX2 (M = Mo, W, Nb; X = S, Se) with the GBs were investigated using first principles based on density functional theory. Simulation results revealed that the zigzag-oriented GBs (which consist of pentagon/heptagons (5-7) pairs) were more stable than the armchair-oriented GBs (which consist of pentagon/heptagons (5-7-5-7) pairs). The GBs induced defect levels are located within the band gap for the semiconductor materials of MX2 (M = Mo, W; X = S, Se) monolayers, and the NbS2 and NbSe2 remained as metallic materials with GBs. Results provided a possible pathway to build these nano-layered materials into nanoelectronic devices. |
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| Keywords: | Ab initio calculations Band-structure Nanostructures Grain boundaries Layered transition metal dichalcogenides |
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