Atomistic simulations with MedeA have a high predictive power in understanding and controlling the contact resistance in electronic devices. Electronic structure calculations, which can be routinely performed using MedeA VASP, are increasingly employed industrially (see, for example, the recent patent application of Toshiba). The need for an atomistic level understanding is amplified by the increasing materials diversity and the decreasing dimensions of modern electronic devices.

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The methodology implemented in MedeA is generally applicable in case of a large number of different materials, interfaces, and dopants, thus providing a unique tool for the interpretation of existing experimental data and, perhaps more importantly, for focusing new experiments on the most promising candidates.

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The calculations described in this application note set the stage for simulating more complex systems including, e.g. n- and p-doping of the semiconductor, thus capturing effects such as band bending.