Band gap opening in Bernal bilayer graphene under applied electric field calculated by DFT

Abstract

This paper proposes the induction and further analysis of band gap opening in Bernal bilayer graphene based on Density Functional Theory (DFT). By simulating a sawtooth-like potential configured so that the electric field (the slope) ranges from 1 V/nm to 10 V/nm, it was found that the band gap reached approximately 325 meV, where it saturated. Although the band gap was consistently direct, it was observed that as the applied electric field increased, the band gap shifted from the high-symmetry K point to other points.