Abstract
We present the results of an experimental and atomistic modeling investigation of the silicon/silver (Si/Ag) interfaces found in industrial solar cells. We use small ab initio calculations to parametrize a new interatomic potential for the Si/Ag interaction. This interatomic potential is then validated against larger ab initio calculations as well as the results of previous experimental and theoretical studies of Si/Ag systems. The interatomic potential allows us to perform a large-scale search of the conformational space of Si/Ag interfaces identified from transmission electron microscopy studies. The most favorable geometries thus identified are then used as the input for more accurate ab initio calculations. We demonstrate that the two interfaces which we identify experimentally have significantly different geometric and electronic structures. We also demonstrate how these different structures result in significantly different Schottky barriers at the interfaces.
