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Conference Proceeding

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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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Note: The author's name has been misspelled within the article itself and on the journal's information page.

This document was originally published by Materials Research Society in MRS Proceedings. Copyright restrictions may apply. DOI: 10.1557/opl.2012.1437.