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Local structure and energetics of Pr- and La-doped SrTiO3 grain boundaries and the influence on core-shell structure formation

Lookup NU author(s): Dr James DawsonORCiD


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© 2014 American Chemical Society.Using atomistic simulation techniques, we investigate the structural and energetic effects of Pr- and La-doping on the grain boundaries of SrTiO3. Recent experimental studies have shown that Pr-doping of SrTiO3 produces a large thermoelectric power factor and that this is a result of Pr-rich grain boundaries formed in a core-shell structure. This behavior was not observed for La-doping and dopant-rich grain boundaries were not formed. In this work, for both the infinitely dilute limit and solid solutions with dopant concentrations of up to ∼15 mol %, Pr-doping at the grain boundaries is found to be far more favorable than doping in the bulk. La-doping at the grain boundaries is also found to be favored over bulk doping, however, to a far lesser extent than that calculated for Pr. The binding energy between Pr ions and charge compensating Sr vacancies is also stronger than for La ion defect clusters. By analyzing the local structures around these defect clusters, we provide possible explanations as to why there is a significant energetic benefit for grain-boundary doping. (Figure Presented).

Publication metadata

Author(s): Dawson JA, Tanaka I

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry C

Year: 2014

Volume: 118

Issue: 44

Pages: 25765-25778

Print publication date: 06/11/2014

Online publication date: 22/10/2014

Acceptance date: 26/09/2014

ISSN (print): 1932-7447

ISSN (electronic): 1932-7455

Publisher: American Chemical Society


DOI: 10.1021/jp508444k


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