Computation and Simulation on Energy Band of Graphene Nanoribbons

Models of armchair graphene nano ribbons (AGNR) and zigzag graphene nanoribbons (ZGNR) are constructed and the energy band of these graphene nanostructures are calculated using semi empirical extended huckel molecular orbital (EHMO) tight binding method. Based on the extended Huckel molecular orbital model, the electronic structures of graphene nanostructures were simulated and analyzed using ATK/VNL simulation platform. The simulation results are in good agreement with those of tight binding model and first principles density functional theory reported earlier, which verifies the accuracy of the calculation of the electronic structure of carbon atoms in graphene by using Cerda Shockey set empirical parameters.