The first-principles calculation of molecular conduction

Abstract

We used the self-consistent method-based density functional theory (DFT) and non-equilibrium Green’s function (NEGF) to simulate molecular transport. Our numerical calculations for the organic molecular measurement made by Reichert et al. (Phys. Rev. Lett., 2002, 88: 176804) and for the alkanedithiols measurement made by Xu et al. (Science, 2003, 301: 1221) met the related experimental values quite well. This means that the first-principles calculations based on DFT and NEGF can well explain the conduction measurements of some large molecules. The numerical study reveals the fact that molecular conduction does not obey the classic law; in stead it illustrates the quantum behavior. We designed active molecular transistors controlled by the gate bias with high working frequency. They may be the next generation electronic devices.