Impact of screening and relaxation onto weakly coupled 2D heterostructures

TL;DR

This study investigates how screening and relaxation affect the structure of weakly coupled 2D heterostructures, revealing their influence on molecular morphology and electronic properties, crucial for future 2D material design.

Contribution

It combines STM and DFT to analyze the impact of screening and relaxation on vdW heterostructures, highlighting their role in structural deformation and electronic coupling.

Findings

Screening and relaxation significantly influence the structure of vdW heterostructures.

Deformation ability affects molecular morphology and band structure.

Implications for designing future 2D materials.

Abstract

The stacking of different 2D materials provides a promising approach to realize new states of quantum matter. In this combined scanning tunneling microscopy (STM) and density functional theory (DFT) study we show that the structure in weakly bound, purely van der Waals (vdW) interacting systems is strongly influenced by screening and relaxation. We studied in detail the physisorption of lead phthalocyanine (PbPc) molecules on epitaxial monolayer graphene on SiC(0001) as well as on highly ordered pyrolytic graphite (HOPG), resembling truly 2D and anisotropic, semi-infinite 3D supports. Our analysis demonstrates that the different deformation ability of the vdW coupled systems, i.e. their actual thickness and buckling, triggers the molecular morphology and exhibits a proximity coupled band structure. It thus provides important implications for future 2D design concepts.