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      In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions

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      Author(s)
      Aierken, Y.
      Sevik, C.
      Gülseren, Oğuz
      Peeters, F. M.
      Çakir, D.
      Date
      2018
      Source Title
      Nanotechnology
      Print ISSN
      0957-4484
      Publisher
      Institute of Physics Publishing
      Volume
      29
      Issue
      29
      Pages
      295202-1 - 295202-7
      Language
      English
      Type
      Article
      Item Usage Stats
      232
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      324
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      Abstract
      There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the impact of charge and substitutional atom doping on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1Td) and semiconducting (1H) phases of MoS2 by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of the type of interface and crystallographic orientation of the metallic phase on the transport properties of these systems. The Schottky barrier height, which is the dominant mechanism for contact resistance, was found to be as large as 0.63 eV and 1.19 eV for holes and electrons, respectively. We found that armchair interfaces are more conductive as compared to zigzag termination due to the presence of the metallic Mo zigzag chains that are directed along the transport direction. In order to manipulate these barrier heights we investigated the influence of electron doping of the metallic part (i.e. 1Td-MoS2). We observed that the Fermi level of the hybrid system moves towards the conduction band of semiconducting 1H-MoS2 due to filling of 4d-orbital of metallic MoS2, and thus the Schottky barrier for electrons decreases considerably. Besides electron doping, we also investigated the effect of substitutional doping of metallic MoS2 by replacing Mo atoms with either Re or Ta. Due to its valency, Re (Ta) behaves as a donor (acceptor) and reduces the Schottky barrier for electrons (holes). Since Re and Ta based transition metal dichalcogenides crystallize in either the 1Td or 1T phase, substitutional doping with these atom favors the stabilization of the 1Td phase of MoS2. Co-doping of hybrid structure results in an electronic structure, which facilities easy dissociation of excitons created in the 1H part.
      Keywords
      first-principles calculations
      Metal-semiconductor interface
      MoS2
      Schottky barrier
      Permalink
      http://hdl.handle.net/11693/50119
      Published Version (Please cite this version)
      https://doi.org/10.1088/1361-6528/aac17d
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      • Department of Physics 2551
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