Electron Self-Trapping in Ge₂ Se₃ and Its Role in Ag and Sn Incorporation

Authors

Arthur H. Edwards, Air Force Research Laboratory
Kristy A. Campbell, Boise State UniversityFollow
Andrew C. Pineda, University of New Mexico

Document Type

Conference Proceeding

Publication Date

12-1-2012

DOI

http://dx.doi.org/10.1557/opl.2012.1437

Abstract

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.

Copyright Statement

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.

Publication Information

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.