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Can I use the model to simulate my exotic* material system/contacts?

The short answer is yes. The model is an effective medium model, meaning that it does not simulate the details of the medium, rather it approximates the medium with a set of electrical parameters. For example, when simulating an organic solar cell, it does not simulate every detail of the BHJ, rather it just assumes an effective mobility, density of states, recombination cross sections, trapping cross sections and so on... So if you can find electrical parameters to aproximate your material system (or guess them), there is nothing stopping you using gpvdm to simulate any exotic device/material. The same goes for the contacts, the model simulates the contacts simply as a charge density. So if you have fancy graphene contacts which inject lots of charge, use a high majority carrier density on the contacts. Where as if you have some dirty old ITO contacts may be drop the majority carrier density a bit.

rod 2017-12-08