Journal
MATERIALS CHEMISTRY AND PHYSICS
Volume 147, Issue 3, Pages 1068-1073Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2014.06.060
Keywords
Ab initio calculations; Band-structure; Nanostructures; Grain boundaries; Layered transition metal dichalcogenides
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Funding
- Young Scientists Foundation of Sichuan [09ZQ026-029]
- Hunan Provincial Natural Science Foundation [12JJ5014]
- Fundamental Research Funds for the Central Universities, Hunan University
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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. (C) 2014 Published by Elsevier B.V.
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