An extended Hueckel theory based atomistic model for graphene nanoelectronics

摘要

An atomistic model based on the spin-restricted extended Hiickel theory (EHT) is presented for simulating electronic structure and Ⅰ-Ⅴ characteristics of graphene devices. The model is applied to zigzag and armchair graphene nano-ribbons (GNR) with and without hydrogen passivation, as well as for bilayer graphene. Further calculations are presented for electric fields in the nano-ribbon width direction and in the bilayer direction to show electronic structure modification. Finally, the EHT Hamiltonian and NEGF (Nonequilibrium Green's function) formalism are used for a paramagnetic zigzag GNR to show 2e~2/ h quantum conductance.