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.
|Title of host publication||Proceedings of the 16th International Conference on Nanotechnology|
|Number of pages||4|
|Publication status||Published - 2016|
|Event||IEEE 16th International Conference on Nanotechnology - Sendai, Japan|
Duration: 22 Aug 2016 → 25 Aug 2016
|Conference||IEEE 16th International Conference on Nanotechnology|
|Period||22/08/2016 → 25/08/2016|