Quantum Transport Study on “Gold-Benzene Dithiol-Gold” Electrical Conductance: DFT-NEGF Calculations

One of the most important problems in molecular electronics is to calculate the quantum transport and the contact resistance of the molecular coupling to the metal electrodes. The well-known approach to attaching nanostructures to external electrodes is to use thiolate bonds. Our computational method is based on solving the Non-equilibrium Green's function (NEGF) in conjunction with density functional theory (DFT). We use the quantum Atomistic Tool Kit (ATK) program package. We calculate quantum transmission spectra, the projected device density of states (PDDOS), the IV characteristics, and the electrical conductance of the two-probe nanostructure: gold- benzene dithiol-gold. The electronic structure and energy bandgap of a two-probe open system is achieved via PDDOS. Besides, the electrical behavior shows that the conductance of this nanostructure is nonlinear.