Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti 1-x Ce x )O 3 solid solutions

摘要: We use first-principles density-functional-theory calculations to investigate the ground state structures of $\text{Ba}({\text{Ti}}_{1\ensuremath{-}x}{\text{Ce}}_{x}){\text{O}}_{3}$ solid solutions containing Pd. Previous studies have shown that properties ${\text{BaTiO}}_{3}$, a Pb-free ferroelectric $AB{\text{O}}_{3}$ perovskite, can be tailored via $B$-site substitution. In present study, we substitute Ce for Ti increase overall volume then accommodate an O-vacancy-stabilized Pd Using $\text{LDA}+U$ method, predict these proposed materials will display decreased band gap compared ${\text{BaTiO}}_{3}$ while maintaining polarization. These features, combined with their environmentally friendly characteristics make promising candidates as semiconducting ferroelectrics in solar-energy conversion devices.