Crystal structure, electronic properties and optical band gap of KLa(1-x)Eux(PO3)4

被引：13
|
作者：
Ferhi, M. [1 ]
Horchani-Naifer, K. [1 ]
Bouzidi, C. [1 ]
Elhouichet, H. [1 ,2 ]
Ferid, M. [1 ]
机构：
[1] Ctr Natl Rech Sci Mat, Lab Physicochim Mat Mineraux & Leurs Applicat, Soliman 8027, Tunisia
[2] Fac Sci Tunis, Dept Phys, Tunis 2092, Tunisia
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 609卷
关键词：
Crystal structure; X-ray diffraction; DFT; Band gap; Eu3+; POLYPHOSPHATES LILN(PO3)(4) LN; CHARGE-TRANSFER LUMINESCENCE; GROWTH; KGD(PO3)(4); KLA(PO3)(4); YTTERBIUM; KNDP4O12; GLASSES; POWDERS; SERIES;
D O I：
10.1016/j.jallcom.2014.04.167
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Crystal structure, electronic properties and optical band gap energies for KLa(1-x)Eux(PO3)(4) have been investigated. The KLa(PO3) belongs to P2(1) space group characterized by three-dimensional framework built of (PO3)(n) chains. The energy-band structure, density of states, chemical bonds, and the band gap energy of KLa(PO3)(4) have been investigated by the Density Functional Theory (DFT) method. It has an insulator character with a direct band gap of about 5.11 eV. The experimental band gap energies of KLa(1-x)Eux(PO3)(4) showed that the substitution between Eu3+ and La3+ influenced the distribution of the electronic structure and therefore determined the band gap energy. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：222 / 227
页数：6
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