GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment

Nourdine Zibouche, Martin Schlipf, and Feliciano Giustino
Phys. Rev. B 103, 125401 – Published 1 March 2021

Abstract

Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can affect the electronic and optical properties of these two-dimensional (2D) materials. Here, we perform many-body GW calculations using the SternheimerGW method to investigate the quasiparticle band structure of monolayer MoS2 subject to an effective dielectric screening model, which is meant to approximately describe substrate polarization in real device applications. We show that, within this model, the dielectric screening has a sizable effect on the quasiparticle band gap; for example, the gap renormalization is as large as 250 meV for MoS2 with model screening corresponding to SiO2. Within the G0W0 approximation, we also find that the inclusion of the effective screening induces a direct band gap, in contrast to the unscreened monolayer. We also find that the dielectric screening induces an enhancement of the carrier effective masses by as much as 27% for holes, shifts plasmon satellites, and redistributes quasiparticle weight. Our results highlight the importance of the dielectric environment in the design of 2D TMD-based devices.

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  • Received 7 August 2020
  • Revised 1 February 2021
  • Accepted 16 February 2021

DOI:https://doi.org/10.1103/PhysRevB.103.125401

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Nourdine Zibouche1,*, Martin Schlipf2, and Feliciano Giustino3,4,†

  • 1Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom
  • 2VASP Software GmbH, Sensengasse 8/12, A-1090 Vienna, Austria
  • 3Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA
  • 4Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA

  • *Corresponding author: n.zibouche@bath.ac.uk
  • Corresponding author: fgiustino@oden.utexas.edu

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Issue

Vol. 103, Iss. 12 — 15 March 2021

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