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      Ab initio study of electronic properties of armchair graphene nanoribbons passivated with heavy metal elements

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      Embargo Lift Date: 2021-07-01
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      Author(s)
      Narin, P.
      Abbas, J. M.
      Atmaca, G.
      Kutlu, E.
      Lisesivdin, S. B.
      Özbay, Ekmel
      Date
      2019
      Source Title
      Solid State Communications
      Print ISSN
      0038-1098
      Publisher
      Elsevier
      Volume
      296
      Pages
      8 - 11
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      In this study, electronic properties of graphene nanoribbons with armchair edges (AGNRs) have been investigated with Density Functional Theory (DFT). Effects of heavy metal (HM) elements, including Zinc (Zn), Cadmium (Cd) and Mercury (Hg) atoms on electronic behavior of AGNRs have been calculated by passivating for both one and two edges of AGNRs in detail. To explain the electronic behavior of investigated AGNRs, the electronic band structure, the density of states (DOS), total energy have been calculated. Energetically favorable structures have been determined using calculated binding energy values. The obtained bandgap values of investigated structures changes between 0.30 and 0.64 eV. Increasing atomic number of passivation atoms have led to an increment in the bandgap of AGNRs.
      Keywords
      GNR
      Passivation
      Electronic properties
      Ab initio
      Heavy metals
      Permalink
      http://hdl.handle.net/11693/53121
      Published Version (Please cite this version)
      https://doi.org/10.1016/j.ssc.2019.04.005
      Collections
      • Department of Electrical and Electronics Engineering 3868
      • Department of Physics 2485
      • Institute of Materials Science and Nanotechnology (UNAM) 2098
      • Nanotechnology Research Center (NANOTAM) 1125
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