Abstract
Rectifiers represent the simplest and most fundamental components used for logic circuits and memory cells. Despite the success of the first single molecular diode prototype by Aviram and Ratner, the factors that control the rectification behavior still need more investigation. In this paper, we employ Density Function Theory (DFT) coupled with Non-Equilibrium Green Function (NEGF) to study the doping variation on Aviram-Ratner molecules. The analysis illustrates the quantum effect of the increase/decrease of doping on the rectification behavior. We prove that the rectification behavior is not linearly dependent on the amount of donors and acceptors. Nevertheless, the doping variation does indeed affect properties like dipole moment and transmission spectrum of the device which in turn influence the charge transport within the device. We thereby specify some important factors that affect the rectification behavior.