TY - JOUR
T1 - Pb-free semiconductor ferroelectrics
T2 - A theoretical study of Pd-substituted Ba ( Ti1-x Cex ) O3 solid solutions
AU - Bennett, Joseph W.
AU - Grinberg, Ilya
AU - Davies, Peter K.
AU - Rappe, Andrew M.
PY - 2010/11/10
Y1 - 2010/11/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=78649714052&partnerID=8YFLogxK
U2 - 10.1103/physrevb.82.184106
DO - 10.1103/physrevb.82.184106
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:78649714052
SN - 1098-0121
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 18
M1 - 184106
ER -