Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence

Abstract

The dielectric effects of a substrate have been shown to be important in modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embedding $GW$ approach within the framework of many-body perturbation theory, we perform a case study on the dielectric screening effects of hexagonal boron nitride (hBN) on various transition-metal dichalcogenides (TMDs). We consider three systems: monolayer MoS${}_2$, bilayer MoS${}_2$, and mixed WS${}_2$/MoS${}_2$ bilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) thickness dependence and the monolayer-to-bulk transition, where we consider the effects of one-, two-, three-, and four-layer hBN; (ii) local-field effect, where we numerically assess a common approximation of neglecting the in-plane local-field components of the substrate polarizability; and (iii) spatial dependence, where we consider mixed WS${}_2$/MoS${}_2$ bilayer adsorbed on hBN with either side facing the substrate. Our results provide quantitative insight into how the substrate screening effects can be leveraged for band structure engineering.

arXiv comment9 pages, 4 figures

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