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Bilayers of transition metal dichalcogenides: Different stackings and heterostructures

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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.

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ACKNOWLEDGMENTS

This work is supported by the U.S. Army Research Office MURI Grant No. W911NF-11-1-0362, supported in part by the Materials Research Computing and Cyberinfrastructure unit of Information Technology Services and Penn-State Center for Nanoscale Science. M.T. also acknowledges support from the Penn State Center for Nanoscale Science for seed grant on 2-D layered materials (Grant No. DMR-0820404).

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Authors and Affiliations

  1. Department of Physics and Center for 2-D and Layered Materials, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    Humberto Terrones & Mauricio Terrones

  2. Department of Chemistry, Department of Materials Science and Engineering and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    Mauricio Terrones

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  1. Humberto Terrones
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  2. Mauricio Terrones
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Correspondence to Humberto Terrones.

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This author was an editor of this focus issue during the review and decision stage. For the JMR policy on review and publication of manuscripts authored by editors, please refer to http://www.mrs.org_jmr_policy.

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Terrones, H., Terrones, M. Bilayers of transition metal dichalcogenides: Different stackings and heterostructures. Journal of Materials Research 29, 373–382 (2014). https://doi.org/10.1557/jmr.2013.284

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