Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti,Zr)O3 thin films

被引:52
作者
Cavalcante, L. S.
Gurgel, M. F. C.
Paris, E. C.
Simoes, A. Z.
Joya, M. R.
Varela, J. A.
Pizani, P. S.
Longo, E.
机构
[1] Univ Fed Sao Carlos, Dept Quim, Lab Interdisciplinar Electroquim Ceram, BR-13565905 Sao Carlos, SP, Brazil
[2] Univ Estadual Paulista, Inst Quim, Dept Quim Fis, Lab Interdisciplinar Ceram, BR-14801907 Araraquara, SP, Brazil
[3] Univ Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP, Brazil
基金
巴西圣保罗研究基金会;
关键词
thin films; optical materials; order-disorder phenomena; ab initio electron theory; density functional theory;
D O I
10.1016/j.actamat.2007.07.049
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The correlation between experimental data and theoretical calculations have been investigated to explain the photoluminescence at room temperature of Ba(Ti0.75Zr0.25)O-3 (BTZ) thin films prepared by the polymeric precursor method. The degree of structural order-disorder was investigated by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible absorption spectroscopy and photoluminescence (PL) measurements. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models. The electronic properties are analyzed and the relevance of the present theoretical and experimental results on the PL behavior is discussed. The presence of localized electronic levels and a charge gradient in the band gap due to a break in symmetry, are responsible for the PL in disordered BTZ lattice. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:6416 / 6426
页数:11
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