Anisotropic strain effects in small-twist-angle graphene on graphite

TL;DR

This study introduces a novel numerical/graphical method to analyze irregular moiré patterns in small-twist-angle graphene on graphite, revealing local strain effects and their impact on electronic properties.

Contribution

The paper develops a universal algorithm based on a rigid lattice Fourier method to reconstruct and analyze distorted moiré patterns caused by strain in 2D heterostructures.

Findings

Distorted moiré patterns with spatially varying periods observed by STM.

Electronic states localized at moiré hills increase apparent corrugation.

Density functional theory and molecular dynamics simulations support strain-induced electronic effects.

Abstract

The direct experimental probing of locally varying lattice parameters and anisotropic lattice deformations in atomic multilayers is extremely challenging. Here, we develop a new combined numerical/graphical method for the analysis of irregular moir\'e superstructures measured by scanning tunneling microscopy (STM) on a small-twist-angle ($\sim$0.6$^{\circ}$) graphene on highly oriented pyrolytic graphite (gr/HOPG). We observe distorted moir\'e patterns with a spatially varying period in annealed gr/HOPG. The nanoscale modulation of the moir\'e period observed by STM reflects a locally strained (and sheared) graphene with anisotropic variation of the lattice parameters. We use a specific algorithm based on a rigid lattice Fourier method, which is able to reconstruct the irregular and distorted moir\'e patterns emerging from strain-induced lattice deformations. Our model is universal and can be used to study different moir\'e patterns occurring in two-dimensional van der Waals heterostructures. Additionally, room temperature scanning tunneling spectroscopy measurements show electronic states at the Dirac point, localized on moir\'e hills, which increase significantly the apparent corrugation of the moir\'e pattern. The measured topography is compared to classical molecular dynamics simulations. Density functional theory (DFT) calculations confirm that an AAB stacked trilayer region itself can contribute electronic states near the Fermi-level, in agreement with the measured peak in the local density of states. Furthermore, CMD calculations reveal direction-dependent bond alternations ($\sim$0.5$\%$) around the stacking regions, induced by shear strain, which could influence electronic properties.