Fingerprints of Dirac points in first-principles scanning tunneling spectra of graphene on a metal substrate

TL;DR

This paper presents a first-principles method to identify Dirac points in graphene on metal substrates using scanning tunneling spectra, enabling direct inference of doping levels from experimental data.

Contribution

It introduces a novel approach combining density functional calculations and STS analysis to locate Dirac points and determine doping without extra experimental techniques.

Findings

Dips in local density of states indicate Dirac points in STS data.

Method accurately predicts Dirac point positions matching experimental results.

Explains discrepancies in experimental observations for graphene on different metals.

Abstract

Graphene physisorbed on a metal has its characteristic Dirac cones preserved in the band-structure, but the Fermi level of the system is shifted due to the interaction with the substrate. Based on density functional calculations with van der Waals corrections, we present a method to determine the position of the Dirac point with respect to the Fermi level from the measured scanning tunneling spectra (STS). It has been demonstrated that the dips in both simulated local density of states and in the observed dI/dV profiles are indeed the fingerprints of the Dirac points. The type and the level of doping can be then inferred directly from the STS data without any additional experimental technique. Test calculations of graphene on a Cu(111) substrate have shown that the predicted position of the Dirac point is in close proximity to the experimental value reported in the recent studies. Moreover, simulations for graphene on a Pt(111) surface allow us to explain the apparent contradictions in the state-of-the-art experimental works.