Shine blue and blue-green photoluminescence in BaZrO3-δ powders: An Ab-initio analysis of structural deformation

被引：8

作者：

Dhahri, Kh. ^{[1
]}

Bejar, M. ^{[1
]}

Dhahri, E. ^{[1
]}

Graca, M. F. P. ^{[2
,3
]}

Zaoui, A. ^{[4
]}

机构：

[1] Univ Sfax, Fac Sci, Lab Phys Appl, Sfax 3000, Tunisia

[2] Univ Aveiro, I3N, P-3810193 Aveiro, Portugal

[3] Univ Aveiro, Dept Phys, P-3810193 Aveiro, Portugal

[4] Univ Djillali Liabes Sidi Bel Abbes, LPCM, Sidi Bel Abbes 22000, Algeria

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 635卷

关键词：

ROOM-TEMPERATURE;

D O I：

10.1016/j.cplett.2015.06.069

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：

A blue and blue-green photoluminescent emission for BaZrO3-delta powders was measured. A Plane Wave Self-Consistent Field method, based on the density functional theory and the local density approximation, was carried out to rationalize this phenomenon. The theoretical results showed that local defects in the cubic structure, caused by oxygen vacancies, play an important role in the formation of new level energy into the band gap, giving rise to the PL emission. DOS calculation showed that the new levels were linked to the d-orbital of both Ba and Zr atoms. (c) 2015 Elsevier B.V. All rights reserved.

引用

页码：228 / 233

页数：6

共 24 条

[1]

[Anonymous], 2004, XPERT HIGHSCORE PLUS

[2] Experimental and theoretical correlation of very intense visible green photoluminescence in BaZrO3 powders [J].

Cavalcante, L. S. ;

Longo, V. M. ;

Zampieri, M. ;

Espinosa, J. W. M. ;

Pizani, P. S. ;

Sambrano, J. R. ;

Varela, J. A. ;

Longo, E. ;

Simoes, M. L. ;

Paskocimas, C. A. .

JOURNAL OF APPLIED PHYSICS, 2008, 103 (06)

[3] Intense violet-blue photoluminescence in BaZrO3 powders:: A theoretical and experimental investigation of structural order-disorder [J].

Cavalcante, L. S. ;

Sczancoski, J. C. ;

Longo, V. M. ;

De Vicente, F. S. ;

Sambrano, J. R. ;

de Figueiredo, A. T. ;

Dalmaschio, C. J. ;

Li, M. Siu ;

Varela, J. A. ;

Longo, E. .

OPTICS COMMUNICATIONS, 2008, 281 (14) :3715-3720

[4] Shine red and yellow photoluminescence in GdAlO3-δ powders [J].

Dhahri, Kh. ;

Bejar, M. ;

Dhahri, E. ;

Soares, M. J. ;

Sousa, M. ;

Valente, M. A. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 640 :501-503

[5] Blue-green photoluminescence in BaZrO3-δ powders [J].

Dhahri, Kh ;

Bejar, M. ;

Dhahri, E. ;

Soares, M. J. ;

Graca, M. F. P. ;

Sousa, M. A. ;

Valente, M. A. .

CHEMICAL PHYSICS LETTERS, 2014, 610 :341-344

[6] Green photoluminescence in GdAlO3-δ powders [J].

Dhahri, Kh. ;

Bejar, M. ;

Dhahri, E. ;

Soares, M. J. ;

Graca, M. F. P. ;

Sousa, M. A. .

MATERIALS LETTERS, 2014, 128 :235-237

[7] Near infra-red luminescence of BaTiO3:Cr [J].

Eden, S ;

Kapphan, S ;

Hesse, H ;

Trepakov, V ;

Vikhnin, V ;

Jastrabík, L ;

Gregora, I .

RADIATION EFFECTS AND DEFECTS IN SOLIDS, 1999, 149 (1-4) :107-112

[8] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[9] BaZrO3 Photoluminescence Property: An Ab Initio Analysis of Structural Deformation and Symmetry Changes [J].

Gurgel, Maria F. C. ;

Moreira, Mario L. ;

Paris, Elaine C. ;

Espinosa, Jose W. M. ;

Pizani, Paulo S. ;

Varela, Jose A. ;

Longo, Elson .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 111 (03) :694-701

[10] Atomistic study of structural, elastic, electronic and thermal properties of perovskites Ba(Ti,Zr,Nb)O3 [J].

Iles, N. ;

Kellou, A. ;

Khodja, K. Driss ;

Amrani, B. ;

Lemoigno, F. ;

Bourbie, D. ;

Aourag, H. .

COMPUTATIONAL MATERIALS SCIENCE, 2007, 39 (04) :896-902

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