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Electron Self-trapping in Ge2 Se3 and its Role in Ag and Sn Incorporation

Published online by Cambridge University Press:  22 August 2012

Arthur H. Edwards
Space Vehicles Directorate, AFRL, Bldg. 914, 3550 Aberdeen Ave. SE, Kirtland AFB, NM 87117-5776, U.S.A.
Kristy A. Campell
Department of Electrical and Computer Engineering, Boise State University, Boise, ID 83725 U. S. A.
Andrew C. Pineda
Department of Electrical and Computer Engineering, University of New Mexico, Albuquerque, NM 87131-0001 U. S. A
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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.

Copyright © Materials Research Society 2012

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