TY - JOUR
T1 - Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba (Ti 1− x Ce x) O 3 solid solutions
AU - Bennett, J. W
AU - Grinberg, I
AU - Davies, P. K
AU - Rappe, A. M
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
UR - https://scholar.google.co.il/scholar?q=Pb-free+semiconduc-+tor+ferroelectrics%3A+A+theoretical+study+of+Pd-substituted+Ba%28Ti1-xCex%29O-3+solid+solutions&btnG=&hl=en&as_sdt=0%2C5
M3 - Article
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 18
ER -