Atomistic approach for modeling metal-semiconductor interfaces

We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I-V curve. In particular, it will be demonstrated how doping - and bias - modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.