Structure and electronic properties of transition metal dichalcogenide MX2 (M = Mo, W, Nb; X = S, Se) monolayers with grain boundaries

Wang, Zhiguo, Su, Qiulei, Yin, Guangqiang, Shi, Jianjian, Deng, Huiqiu, Guan, Jian, Wu, M. P., Zhou, Y. L., Lou, H. L. and Fu, Yong Qing (2014) Structure and electronic properties of transition metal dichalcogenide MX2 (M = Mo, W, Nb; X = S, Se) monolayers with grain boundaries. Materials Chemistry and Physics, 147 (3). pp. 1068-1073. ISSN 0254 0584

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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.

Item Type:	Article
Uncontrolled Keywords:	Ab initio calculations, band-structure, nanostructures, grain boundaries, layered transition metal dichalcogenides
Subjects:	F200 Materials Science
Department:	Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User:	Becky Skoyles
Date Deposited:	23 Mar 2015 15:37
Last Modified:	12 Oct 2019 19:20
URI:	http://nrl.northumbria.ac.uk/id/eprint/21748

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