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      Stable, single-layer MX 2 transition-metal oxides and dichalcogenides in a honeycomb-like structure

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      Author
      Ataca, C.
      Şahin, H.
      Çıracı, Salim
      Date
      2012
      Source Title
      Journal of Physical Chemistry C
      Print ISSN
      1932-7447
      Publisher
      American Chemical Society
      Volume
      116
      Issue
      16
      Pages
      8983 - 8999
      Language
      English
      Type
      Article
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      Abstract
      Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2) might offer properties superior to those of graphene. So far, only very few MX 2 compounds have been synthesized as suspended single layers, and some of them have been exfoliated as thin sheets. Using first-principles structure optimization and phonon calculations based on density functional theory, we predict that, out of 88 different combinations of MX 2 compounds, several of them can be stable in free-standing, single-layer honeycomb-like structures. These materials have two-dimensional hexagonal lattices and have top-view appearances as if they consisted of either honeycombs or centered honeycombs. However, their bonding is different from that of graphene; they can be viewed as a positively charged plane of transition-metal atoms sandwiched between two planes of negatively charged oxygen or chalcogen atoms. Electron correlation in transition-metal oxides was treated by including Coulomb repulsion through LDA + U calculations. Our analysis of stability was extended to include in-plane stiffness, as well as ab initio, finite-temperature molecular dynamics calculations. Some of these single-layer structures are direct- or indirect-band-gap semiconductors, only one compound is half-metal, and the rest are either ferromagnetic or nonmagnetic metals. Because of their surface polarity, band gap, high in-plane stiffness, and suitability for functionalization by adatoms or vacancies, these single-layer structures can be utilized in a wide range of technological applications, especially as nanoscale coatings for surfaces contributing crucial functionalities. In particular, the manifold WX 2 heralds exceptional properties promising future nanoscale applications. © 2012 American Chemical Society.
      Permalink
      http://hdl.handle.net/11693/21497
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/jp212558p
      Collections
      • Department of Physics 2329
      • Institute of Materials Science and Nanotechnology (UNAM) 1831
      • Nanotechnology Research Center (NANOTAM) 1026
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