Indirect doping effects from impurities in MoS2/h-BN heterostructures

Roland Gillen, John Robertson, and Janina Maultzsch
Phys. Rev. B 90, 075437 – Published 28 August 2014

Abstract

We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS2 to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent MoS2 layer. Our calculations predict that n doping of the boron nitride subsystem by oxygen, carbon, and sulfur impurities causes noticeable charge transfer into the conduction band of the MoS2 sheet, while p doping by beryllium and carbon leaves the molybdenum disulphide layer largely unaffected. Intercalated sodium atoms lead to a significant increase of the interlayer distance in the heterostructure and to a metallic ground state of the MoS2 subsystem. The presence of such n dopants leads to a distinct change of valence-band and conduction-band offsets, suggesting that doped h-BN remains a suitable substrate and gate material for applications of n-type MoS2.

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  • Received 25 March 2014
  • Revised 12 August 2014

DOI:https://doi.org/10.1103/PhysRevB.90.075437

©2014 American Physical Society

Authors & Affiliations

Roland Gillen1,2,*, John Robertson2, and Janina Maultzsch1

  • 1Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany
  • 2Center for Advanced Photonics and Electronics, Department of Engineering, University of Cambridge, 9 JJ Thomson Avenue, Cambridge CB3 0FA, United Kingdom

  • *r.gillen@tu-berlin.de

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Vol. 90, Iss. 7 — 15 August 2014

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