Iron trapped at grain boundaries: a computational study

What is it about?

Iron in silicon used for PV is a big problem: it reduces the efficiency dramatically. We show in this paper that iron is bound to grain boundaries, even where there are no direct chemical bonds formed between the host and the impurity.

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Why is it important?

The use of grain boundaries to segregate iron allows for the majority of the silicon to be relatively iron-free. This so-called gettering process improves the electronic properties of the silicon grains.