Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures

Gabriel C. Constantinescu and Nicholas D. M. Hine
Phys. Rev. B 91, 195416 – Published 14 May 2015
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Abstract

While monolayer forms of two-dimensional materials are well characterized both experimentally and theoretically, properties of bilayer heterostructures are not nearly so well known. We employ high-accuracy linear-scaling density functional theory calculations utilizing nonlocal van der Waals functionals to explore the possible constructions of the MoS2/MoSe2 interface. Utilizing large supercells, we vary rotation, translation, and separation of the layers without introducing unrealistic strain. The energy landscape shows very low variations under rotation, with no strongly preferred alignments. By unfolding the spectral function into the primitive cells, we show that the monolayers are more independent than in homo-bilayers and that the electronic band structure of each layer is tunable through rotation, thus influencing hole effective masses.

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  • Received 5 September 2014
  • Revised 17 April 2015

DOI:https://doi.org/10.1103/PhysRevB.91.195416

©2015 American Physical Society

Authors & Affiliations

Gabriel C. Constantinescu* and Nicholas D. M. Hine

  • TCM Group, Cavendish Laboratory, University of Cambridge, 19 JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom

  • *gcc32@cam.ac.uk
  • ndmh3@cam.ac.uk

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Issue

Vol. 91, Iss. 19 — 15 May 2015

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