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Bilayers of transition metal dichalcogenides: Different stackings and heterostructures

Published online by Cambridge University Press:  16 October 2013

Humberto Terrones  and
Mauricio Terrones
Humberto Terrones*
Affiliation:
Department of Physics and Center for 2-D and Layered Materials, The Pennsylvania State University, University Park, Pennsylvania 16802
Mauricio Terrones
Affiliation:
Department of Physics and Center for 2-D and Layered Materials, The Pennsylvania State University, University Park, Pennsylvania 16802; and Department of Chemistry, Department of Materials Science and Engineering and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802
*
a)Address all correspondence to this author. e-mail: hzt2@psu.edu
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Abstract

Besides graphene and hexagonal boron nitride, transition metal dichalcogenides (TMDs) also exhibit a layered structure in which the layers weakly interact via van der Waals forces. Semiconducting TMDs in bulk are indirect band gap materials. However, an isolated sheet exhibits a direct gap. This particular behavior makes them very attractive in terms of optical properties. Moreover, NbS2 and NbSe2 in bulk and their monolayers are metallic. Density functional theory calculations were carried out to study different TMD bilayer systems. First, different bilayer geometries with different stackings were considered. It was found that the indirect and direct band gaps compete; however, the indirect band gap always dominates. Surprisingly, bilayer heterostructures of different TMDs have been found to possess direct band gaps. Finally, heterobilayers composed of one metallic monolayer and a semiconducting layer are predicted as novel metallic van der Waals solids that might find applications in new two-dimensional nanodevices.

Keywords

layered materialsdichalcogenidesheterostructures
Type
Invited Papers
Information
Journal of Materials Research , Volume 29 , Issue 3: Focus Issue: Graphene and Beyond , 14 February 2014 , pp. 373 - 382
Copyright
Copyright © Materials Research Society 2013 

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