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.
database together with the software for solving the coupled electrodynamic equations.
Original language | English |
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Journal | Nano Letters |
Volume | 15 |
Issue number | 7 |
Pages (from-to) | 4616-4621 |
ISSN | 1530-6984 |
DOIs | |
Publication status | Published - 2015 |
Keywords
- van der Waals heterostructures
- 2D materials
- Density functional theory
- Dielectric function
- Excitons
- Plasmons