Modeling the doping effect in carbon nanotubes for enhanced conductance

摘要

In this work we have modelled and simulated the electronic charge transport properties for a Single-walled Carbon Nano-tube with different geometries using first-principle calculations and Non equilibrium Green's function (NEGF) method. We modeled a Single-walled Carbon Nano-tube by rolling Zigzag (4,0) Graphene Nanoribbon strips with the different doping atoms (S,N,P) using semi-empirical Extended Huckle Theory (EHT) within the framework of non-equilibrium green function (NEGF). The simulations were carried in Device mode using Atomistic Tool Kit (ATK-12.8.2) and its graphical interface (custom analyzer) Virtual Nano Lab till the self-consistent results was reached. The effect of the change in conductance and I–V characteristics of the junction was visualized for various transport parameters. The distinct changes in conductance reported as the positions , concentration and type of dopants was varied in central region of the CNT between two electrodes at different bias voltages from −1V to 1 V with steps of .25 V. This suggested conductance enhancement mechanism for the charge transport in the doped Single-walled Carbon Nano-tube at different positions is important for the design of CNT based nano electronic devices.