An ab Initio Calculations of Single-Electron Transistor Based Single Walled Carbon Nanotube of Ultra-Small Diameter

Abstract

In this paper, we have investigated the charge stability diagram and conductance dependence on source drain bias and gate voltage of carbon nanotube based single electron transistor (SET) by using first principle calculations. All calculations have been executed by using ATK-VNL simulation package based on density functional theory (DFT). We have applied these calculations for carbon nanotube based SET; the nanotube has been placed just above the dielectric ( ) in between the source and drain electrodes of gold. The single walled carbon nanotube has been used in SET, which have ultra-small diameter and (4,0) configuration. The addition energy of the device has been calculated, which can be defined as the difference between the electron affinity, and ionization energies. The calculated values of energies have been found to be -10.17694 eV and -11.04034 eV for isolated phase and SET environment respectively. In electrostatic environment, the results were showing the regularization of molecular energy levels and therefore the addition energy reduced. The calculations for additional energies, variations of total energies to that of the gate voltages and charge stability diagram (CSD) have also been done in this study.