Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1-xCex)O3 solid solutions

被引：52

作者：

Bennett, Joseph W. ^{[1
]}

Grinberg, Ilya ^{[1
]}

Davies, Peter K. ^{[2
]}

Rappe, Andrew M. ^{[1
,2
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

[2] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 18期

关键词：

DENSITY-FUNCTIONAL THEORY; THIN-FILMS; OPTICAL-PROPERTIES; BAND-GAPS; INSULATORS; CERAMICS; BACE1-XPDXO3-DELTA; PSEUDOPOTENTIALS; POLARIZATION; TEMPERATURE;

D O I：

10.1103/PhysRevB.82.184106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use first-principles density-functional-theory calculations to investigate the ground state structures of Ba(Ti1-xCex)O-3 solid solutions containing Pd. Previous studies have shown that the properties of BaTiO3, 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 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.

引用

页数：5

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