Electron transport across a metal-organic interface: Simulations using nonequilibrium Green's function and density functional theory

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We simulate the electron transport across the Au(111)-pentacene interface using nonequilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical contact resistance is dominated by the formation of a Schottky barrier at the interface, and show that the conventional semiconductor transport models across Schottky barriers need to be modified in order to describe the simulation data. We present an extension of the conventional Schottky barrier transport model, which can describe our simulation results and rationalize recent experimental data.