An Extended Huckel Theory based Atomistic Model for Graphene Nanoelectronics

TL;DR

This paper introduces an atomistic model based on extended Huckel theory to simulate the electronic properties and I-V characteristics of various graphene nanostructures, including GNRs and bilayer graphene, under different conditions.

Contribution

It develops a novel EHT-based atomistic model for graphene devices, enabling detailed electronic structure and transport simulations with applications to passivated and bilayer graphene.

Findings

EHT model accurately predicts electronic structures of GNRs.

Demonstrates quantum conductance of 2e2/h in zigzag GNRs.

Shows electronic structure modification under electric fields.

Abstract

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.