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Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires

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Abstract

The structural, electronic, and magnetic properties of quasi-one-dimensional MoS2nanowires (NWs), passivated by extra sulfur, have been determined using ab initio density functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images and theoretical literature. It is found that independently of the geometrical details and the coverage of extra sulfur at the Mo edge, quasi-one-dimensional metallic states are predominant in all the low-energy model structures despite their reduced dimensionality. These metallic states are localized mainly at the edges. However, the electronic and magnetic character of the NWs does not depend only on the S saturation but also on the symmetry configuration of the S edge atoms. Our results show that for the same S saturation, the magnetization can be decreased by increasing the pairing of the S and Mo edge atoms. In spite of the observed pairing of S dimers at the Mo edge, the NWs do not experience a Peierls-like metal–insulator transition.

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Acknowledgments

This work was supported by the EU’s 7th Framework Program through the e-I3 contract ETSF (211956). X.L-L. and S.B. acknowledge funding by the ANR (Grant No. JC05 46741). M.A.L.M. acknowledges support from the Portuguese FCT (Grant No. PTDC/FIS/73578/2006) and from the French ANR (Grant No. ANR-08-CEXC8-008-01). A.R. acknowledges funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), NANO-ERA CHEMISTRY, Barcelona Supercomputing Center, “Red Espanola de Supercomputacion,” and SGIker ARINA (UPV/EHU). L.F.S. and X.L-L. acknowledge the following funding: NSF-PREM DMR-0934218, UTSA-TRAC FY2011-2012. L.F.S., H.B., and X.L-L. thank the Computational Biology Initiative (UTHSCSA/UTSA) for providing access and training to the analysis software used. L.F.S., H.B., and X.L-L. acknowledge the Texas Advanced Computing Center at The University of Texas at Austin for providing HPC resources that have contributed to the research results reported within this paper. Some initial calculations were also performed at the Laboratorio de Computaçâo Avançada of the University of Coimbra. L.F.S. wants to thank Dr. Daniel Bahena Uribe (Department of Physics and Astronomy, The University of Texas at San Antonio) for his help and assistance in the parameters for running the STEM simulations.

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Authors and Affiliations

  1. Department of Physics and Astronomy, The University of Texas at San Antonio, San Antonio, Texas, 78249-0697, USA

    Lucas Fernandez Seivane, Hector Barron & Xóchitl López-Lozano

  2. Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, 91128, Palaiseau, France

    Silvana Botti

  3. European Theoretical Spectroscopy Facility (ETSF), 1348, Louvain-la-Neuve, Belgium

    Silvana Botti & Alexandre Lopes Marques

  4. LPMCN, Université Claude Bernard Lyon I and CNRS, 69622, Villeurbanne, France

    Alexandre Lopes Marques

  5. Departamento de Física de Materiales, Facultad de Ciencias Químicas, UPV/EHU, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, San Sebastián, Spain

    Ángel Rubio

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  1. Lucas Fernandez Seivane
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  2. Hector Barron
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Correspondence to Lucas Fernandez Seivane.

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This paper has been selected as an Invited Feature Paper.

Supplementary Material

Supplementary Material

Supplementary material can be viewed in this issue of the Journal of Materials Research by visiting http://journals.cambridge.org/jmr. The following plots are provided: bands of Bulk and Monolayer MoS2, and Simulated STEM images52 for the 4-Mo case with 50–100% Saturation, Energy tables.

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Seivane, L.F., Barron, H., Botti, S. et al. Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires. Journal of Materials Research 28, 240–249 (2013). https://doi.org/10.1557/jmr.2012.355

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