Computational search for useful hole-electron dopants in SnO and SnO₂

Due to its multivalent nature tin can be found in both a litharge SnO and a rutile SnO₂ structure. With strikingly different properties, tin-dioxide - an important n-type conductor with a band gap in the visible range, and tin-monoxide - a layered intrinsicly p-type material with an indirect band gap of only 0.7 eV, have both shown high potential for industrial thin film applications. However, further improvements in electrical properties are desired. With promising potential for ambipolar doping a thorough large scale dopant search for both stoichiometries of tin oxide is long overdue.

In this talk, I present the results of a full periodic table scan of useful dopants for these technologically important materials. The results of such a large-scale study allows us to comment on the doping trends in tin oxide and place our work in context of the existing experimental reports.