Electronic and transport characteristics of vacancy and nitrogen-doped graphene nanoribbon rotational switch

Abstract

The effect of nitrogen (N) doping and single vacancy defect is investigated on the electromechanical properties of twisted armchair graphene nanoribbon (TAGNR). Five different twist angles were investigated for the perfect model, N doping and single vacancy defect which are located in three different positions and in three different widths of AGNR. In general, 105 models were produced with this specification. The results show that among the above models, eight devices with suitable switching behavior can be selected as the first graphene-based nanoribbon rotational switch (GRS) with defect and doping. The combination of density function theory (DFT) and the non-equilibrium Green's function methods were utilized in the computation. Having applied the twist, the bond length structure of the atoms, the charge density distribution, and transmission pathways vary leading to the different strain energies and change in the electronic behavior of the device. The change in the twist angle causes the maximum and minimum currents of the device able to increase or decrease in the value of these changes through creating defect and doping in the structure which, also, relies on the defect or doping and their position. Based on the above results, applying electromechanical changes therein can control the electronic properties of the device.