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Acceptor doping in the proton conductor SrZrO3

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Abstract

Perovskite zirconates such as SrZrO3 exhibit improved proton solubility and conductivity when doped with trivalent cations substituting at the Zr site. In this work, we present a detailed study of Sc and Y dopants in SrZrO3 based on first-principles, hybrid density-functional calculations. When substituting at the Zr site (ScZr, YZr), both dopants give rise to a single, deep acceptor level, where the neutral impurity forms a localized hole polaron state. The ε(0/−) charge transition levels are 0.60 eV and 0.58 eV above the valence-band maximum for ScZr and YZr, respectively. Under certain growth conditions, Sc and Y will form self-compensating donor species by substituting at the Sr site (ScSr, YSr), and this is detrimental to proton conductivity. Due to its larger ionic radius, Y exhibits a greater tendency than Sc to self-compensate at the Sr site. We also investigated the proton–dopant association. The binding energy of a proton to a negatively charged acceptor impurity is 0.41 eV for Sc and 0.31 eV for Y, indicating that proton transport is limited by trapping at impurity sites.

Graphical abstract: Acceptor doping in the proton conductor SrZrO3

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Publication details

The article was received on 07 Mar 2017, accepted on 12 Apr 2017 and first published on 12 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01471F
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Acceptor doping in the proton conductor SrZrO3

    L. Weston, A. Janotti, X. Y. Cui, C. Stampfl and C. G. Van de Walle, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01471F

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