The dielectric genome of van der Waals heterostructures

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic properties. Abinitio calculations should in principle provide a powerful tool for modeling and guiding the design of vdWHs, but in their traditional, form such calculations are only feasible for commensurable structures with a few layers. Here we show that the dielectric properties of realistic, incommensurable vdWHs comprising hundreds of layers can be calculated with ab-initio accuracy using a multi-scale approach where the dielectric functions of the individual layers (the dielectric building blocks) are coupled simply via their long-range Coulomb interaction. We use the method to illustrate the 2D- 3D dielectric transition in multi-layer MoS2 crystals, the hybridization of quantum plasmons in large graphene/hBN heterostructures, and to demonstrate the intricate effect of substrate screening on the non-Rydberg exciton series in supported WS2. The dielectric building blocks for a variety of 2D crystals are available in an open
database together with the software for solving the coupled electrodynamic equations.
Original languageEnglish
JournalNano Letters
Volume15
Issue number7
Pages (from-to)4616-4621
ISSN1530-6984
DOIs
Publication statusPublished - 2015

Keywords

  • van der Waals heterostructures
  • 2D materials
  • Density functional theory
  • Dielectric function
  • Excitons
  • Plasmons

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