Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba ( Ti1-x Cex ) O3 solid solutions

Joseph W. Bennett, Ilya Grinberg, Peter K. Davies, Andrew M. Rappe

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51 Scopus citations

Abstract

We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba (Ti1-x Cex) O3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO3, a Pb-free ferroelectric AB O3 perovskite, can be tailored via B -site substitution. In the present study, we substitute Ce for Ti to increase the overall volume of the perovskite, to then accommodate an O-vacancy-stabilized Pd substitution. Using the LDA+U method, we predict that these proposed materials will display a decreased band gap compared to BaTiO3 while maintaining polarization. These features, combined with their environmentally friendly characteristics make these materials promising candidates for use as semiconducting ferroelectrics in solar-energy conversion devices.

Original languageEnglish
Article number184106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number18
DOIs
StatePublished - 10 Nov 2010
Externally publishedYes

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