Acceptor doping in the proton conductor SrZrO3

Weston, Leigh; Janotti, A.; Cui, X. Y.; Stampfl, C.; Van de Walle, C. G.

doi:10.1039/c7cp01471f

Acceptor doping in the proton conductor SrZrO₃

Journal Article · Sun Jan 01 04:00:00 EST 2017 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c7cp01471f· OSTI ID:1492386

^[1]; Janotti, A. ^[1]; Cui, X. Y. ^[2]; Stampfl, C. ^[3]; Van de Walle, C. G. ^[1]

Materials Department; University of California; Santa Barbara; California 93106-5050; USA
Australian Centre for Microscopy and Microanalysis; School of Aerospace; Mechanical and Mechatronic Engineering; The University of Sydney; Australia
School of Physics; The University of Sydney; Sydney; Australia

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.

Research Organization:: Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-07ER46434; AC02-05CH11231

OSTI ID:: 1492386

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 18 Vol. 19; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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