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- W3026477360 abstract "Heterogeneous doping through nanostructuring has been demonstrated to greatly enhance the transport and mass storage properties of halides and Li-ion conductors by decoupling of charge-compensating species. In this study, we explore the potential of heterogeneous doping of ionically conducting oxides through first-principles and thermodynamic calculations of a model system consisting of acceptor-doped SrTiO₃ and BaZrO₃. We show that the two dominating defects, vO•• and OHO•, are thermodynamically favored in BaZrO₃ compared to SrTiO₃ by 0.64 and 0.56 eV, respectively, in turn leading to an electrostatic potential barrier as large as 0.64 V (relative to BaZrO₃) at 800 K. vO••, OHO• and electron holes as such accumulate on the BaZrO₃ side of the interface, leading to a charge-depletion layer in SrTiO₃ which thus acts as a heterogeneous acceptor for BaZrO₃. These interface effects may drastically enhance the charge-carrier concentration of weakly doped ionic systems, which in turn may lead to novel nanostructured composite materials with enhanced transport properties or, for instance, kinetics for oxygen reduction or water splitting." @default.
- W3026477360 created "2020-05-29" @default.
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- W3026477360 date "2019-01-01" @default.
- W3026477360 modified "2023-09-22" @default.
- W3026477360 title "Charge-Carrier Enrichment at BaZrO₃/SrTiO₃ Interfaces" @default.
- W3026477360 hasPublicationYear "2019" @default.
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