First principles modeling of disorder scattering in graphene

摘要

It is important to investigate impurity scattering phenomena when modeling graphene nanoscale devices, as impurities are invariably present in any realistic system and can significantly influence graphene carrier transport. We present a short review of quantum transport where density functional theory (DFT) is carried out within the nonequilibrium Green's function formalism (NEGF), focusing on a recent extension of this framework in the form of nonequilibrium vertex correction (NVC) that captures random graphene impurity scattering in a systematic fashion. Our results show that disorder effects significantly alters the electronic and transport properties of graphene devices. We argue that disorder effects should not be ignored if one were to model graphene nanoscale devices in realistic situations, including arriving at fundamental electronic properties such as Ohm's law.