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

  • Arthur H. Edwards (a1), Kristy A. Campell (a2) and Andrew C. Pineda (a3)

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.

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Keywords

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

  • Arthur H. Edwards (a1), Kristy A. Campell (a2) and Andrew C. Pineda (a3)

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