Evolution of Flat Band and Van Hove Singularities with Interlayer Coupling in Twisted Bilayer Graphene

Abstract

Here we present a theoretical analysis (applicable to all twist angles of TBG) of band dispersion and density of states in TBG relating evolution of flat band and Van-Hove singularities with evolution of interlayer coupling in TBG. A simple tight binding Hamiltonian with environment dependent interlayer hopping and incorporated with internal configuration of carbon atoms inside a supercell is used to calculate band dispersion and density of states in TBG. Various Hamiltonian parameters and functional form of interlayer hopping applicable to a wide range of twist angles in TBG is estimated by fitting calculated dispersion and density of states with available experimentally observed dispersion and density of states in Graphene, AB-stacked bilayer graphene and some TBG systems. Computationally obtained band dispersion reveal that flat band in TBG occurs very close to Dirac point of graphene and only along linear dimension of two-dimensional wave vector space connecting two closest Dirac points of two graphene layers of TBG.