Geometric structure and electronic properties of bilayer graphene with a Moire superlattice by interlayer asymmetric tensile strain

Abstract

Abstract Using the density functional theory combined with the effective screening medium method, we investigated the energetics and electronic properties of bilayer graphene, comprising graphene layers without and with tensile strain. An interlayer interaction does not affect the structural reconstruction of each graphene layer despite the bilayer structure possessing a Moire superlattice. The structural asymmetry between the graphene layers causes a potential difference across the layers, leading to electron and hole doping in the layers without and with the tensile strain. Accumulated carriers show unique lateral distribution in each graphene layer, which depends on the interlayer atomic arrangements.