Ab-initio study of polarizability and induced charge densities in multilayer graphene films

Abstract

We present an ab initio analysis of polarization of multilayer graphene systems under applied electric fields. The effects of applied electric fields are calculated using a Berry phase approach within a plane-wave density functional formalism. We have determined polarizability values for graphene films and carbon nanotubes and found that the polarizability of graphene films follows a linear relationship with the number of layers. We also examined changes in the induced charge distribution as a function of graphene layers. We focus, in particular, on the bilayer graphene system. Under applied electric fields, we found the Mexican hat band structure near the K point reported by previous groups. We found that the induced charge primarily accumulated on the B sublattice sites. This observation is supported by additional calculations with a tight-binding Green's function model. By examining the local density of states at the Fermi energy, we found a high density of states at the B sites at the Fermi energy. In contrast, coupling between A sites in neighboring graphene layers leads to negligible density of states at the Fermi level. This high density of states at the B sites results in greater induced charge under applied electric fields. This scenario of preferential induced charge on the B sublattice sites under applied electric fields could impact the stability of atoms and molecules absorbed on bilayer graphene.