We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba(Ti 1−x Ce x )O 3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO 3 , a Pb-free ferroelectric ABO 3 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-vacancystabilized Pd substitution. Using the LDA+U method, we predict that these proposed materials will display a decreased band gap compared to BaTiO 3 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. We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba͑Ti 1−x Ce x ͒O 3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO 3 , a Pb-free ferroelectric ABO 3 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 BaTiO 3 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.
Disciplines
Engineering | Materials Science and Engineering
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