An atomistic model based on the spin-restricted extended Huckel 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 2e2/h quantum conductance.
@article{arxiv.0801.1125,
title = {An Extended Huckel Theory based Atomistic Model for Graphene Nanoelectronics},
author = {Hassan Raza and Edwin C. Kan},
journal= {arXiv preprint arXiv:0801.1125},
year = {2008}
}