First-Principle Study on the Modification of Energy Band Structure of Graphene

摘要

Opening of energy band gap is crucial for graphene to be applied in microelectronic devices in the future. In this work, first-principle was used to investigate the variation of band structure of graphene in different cases, such as with uniaxial strain, nanomeshes, or different layer numbers. The results show that the band gap of graphene depends on the parity of layer numbers as a result of reduced out-plane crystal symmetry. Moreover, the band gap is also sensitive to the exerted uniaxial strain as well as the existence of nanomeshes as a result of reduced in-plane crystal symmetry. In summary, any types of asymmetry introduced in both out-plane and in-plane directions may lead to the opening of energy band gap of graphene.