We present a set of density functional theory (DFT) calculations on the electronic structure of Ag and Sn in Ge2 Se3 in a periodic model. We show that electron self-trapping is a persistent feature in the presence of many defects. Ag and Sn autoionize upon entering Ge2 Se3 becoming Ag+ and Sn2+ , respectively, and the freed electrons self trap at the lowest energy site. Both Ag and Sn can substitute for Ge, and we present formation energies as a function of Fermi level that show that Sn can substantially alter the incorporation of Ag into the Ge2Se3 network.
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This document was originally published by Materials Research Society in MRS Proceedings. Copyright restrictions may apply. DOI: 10.1557/opl.2012.1437.
Edwards, Arthur H.; Campbell, Kristy A.; and Pineda, Andrew C.. (2012). "Electron Self-Trapping in Ge2 Se3 and Its Role in Ag and Sn Incorporation". MRS Proceedings, 1431mrss12-1431-f01-03. http://dx.doi.org/10.1557/opl.2012.1437