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We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba(Ti1−xCex)O3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO3, a Pb-free ferroelectric ABO3 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.
Bennett, J. W., Grinberg, I., Davies, P. K., & Rappe, A. M. (2010). Pb-free Semiconductor Ferroelectrics: A Theoretical Study of Pd-substituted Ba(Ti1-xCex)O3 Solid Solutions. Retrieved from https://repository.upenn.edu/mse_papers/185
Date Posted: 18 November 2010
This document has been peer reviewed.