Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4nonlinear laser crystal

Ju, Meng; Sun, Guoliang; Kuang, Xiao‐Yu; Lu, Cheng; Zhu, Yongsheng; Yeung, Yau Yuen

doi:10.1039/c7tc01911d

Cited by 35 publications

(30 citation statements)

References 64 publications

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“…The CALYPSO is able to successfully predict the stable structures only with given chemical composition of the system (Lu et al, 2013(Lu et al, , 2017. The detailed method of CALYPSO has been reported in many papers (Ju et al, 2016(Ju et al, , 2017(Ju et al, , 2019a. In this work, the structure searches are performed for Y 2 O 3 doped with Ce system at 80 atoms in one unit cell.…”

Section: Computational Detailsmentioning

confidence: 99%

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

Wang

Huang

et al. 2020

Front. Chem.

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Section: Computational Detailsmentioning

confidence: 99%

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

Wang

Huang

et al. 2020

Front. Chem.

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“…The luminescent properties of the tripositive lanthanide-doped YAB material, the electric dipole(ED), and magnetic dipole(MD) transitions are calculated using the Judd-Ofelt theory, at the same time, it can provide theoretical support about 4f electrons transitions. 23,24 Under reducing conditions, there is an obvious emission of Eu 2+ (5d 0 -4f 7 ), 25 so the broad band in Figure 2A may consist of matrix and Eu 2+ luminescence, and their emitting regions overlap. The luminescence intensity increases significantly from x = 0 to 0.005, and then decreases gradually.…”

Section: Luminescent Property Of Yab:xeumentioning

confidence: 99%

“…[12][13][14][15][16][17][18][19][20] And Gd 3+ , Eu 2+ , Dy 3+ -doped YAl 3 (BO 3 ) 4 phosphors show potential application value in PDP. 23,24 The noncentrosymmetric YAl 3 (BO 3 ) 4 is dolomite type borate with a rhombohedral shape, and belongs to the tripartite crystal system, space group R32H. Although this method is accurate, more experimental data about lanthanides-doped YAB are still needed.…”

Section: Introductionmentioning

confidence: 99%

“…Although this method is accurate, more experimental data about lanthanides-doped YAB are still needed. 23,24 The noncentrosymmetric YAl 3 (BO 3 ) 4 is dolomite type borate with a rhombohedral shape, and belongs to the tripartite crystal system, space group R32H. 25 The tripartite crystal system usually 2 | EXPERIMENTAL PROCEDURE are used as raw materials.…”

Section: Introductionmentioning

confidence: 99%

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Coexistence mechanism of Eu²⁺/Eu³⁺ ions in YAl₃(BO₃)₄: Crystal structure, luminescence property, and substitution defects

Liu

Wang

et al. 2019

J Am Ceram Soc

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The coexistence mechanism of Eu 2+ and Eu 3+ ions in YAl 3 (BO 3 ) 4 host under different reducing conditions is investigated and confirmed in great detail, which can be described by three aspects as following. First, Eu 3+ is protected by the layered structure of YAl 3 (BO 3 ) 4 . Second, the number of the interstitial defects ((Al) i˙˙˙, (Y) i˙˙˙) increases with increasing Eu 2+ to maintain the charge balance of the system. And these defects can capture free electrons which are used for the reduction of Eu 3+ . Finally, free holes become more and more with the number of nonequivalent substitution defects (Eu Y ') increasing, which make the 5d electrons of Eu 2+ easily escape to the conduction band and Eu 2+ convert to Eu 3+ . This work will be of great significance to research coexistence of multiple valence ions in the structure of borate and defect motion with nonequivalent substitution.presents polysynthetic twin which is composed of a number of parallel single crystals. The parallel layer structure is beneficial for the movement of electrons and defects. 26 Many possibilities for the luminescence of activators are created since its unique structure. Recently, Prokhorov et al. reported an interesting phenomenon about EuAl 3 (BO 3 ) 4 crystals. The X-ray irradiation can modify the color of the EuAl 3 (BO 3 ) 4 crystal, and annealing of the crystal at 600°C can lead to the restoration of the original color. It was concluded that Eu 2+ ion located at the Eu 3+ site in the EuAl 3 (BO 3 ) 4 crystal lattice. 27 However, when Eu concentration is low, Eu 3+ is always existed in YAB no matter how strong the reduction atmosphere is. Generally, the reasons for the coexistence of multivalent ions are imbalance of the charge, defects, and crystal structure. 28 For further exploration, Eu 2+ /Eu 3+ -doped YAl 3 (BO 3 ) 4 phosphors are synthesized in CO or H 2 atmospheres. The structure and morphological characteristics are studied by the X-ray diffraction (XRD), the field emission scanning electron microscope (SEM), and diameter analyzer. The luminescence properties and luminescence decay curves are investigated in detail. Meanwhile, the energy transfer process and behavior of intrinsic and substitution defects are further analyzed. The model of charge compensation is established. The surface chemical compositions of YAB:Eu are determined by X-ray Photoelectron Spectroscopy (XPS). Moreover, the influence of crystal structure and defect motion on incomplete reduction is also explored.

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“…[15][16][17][18][19] One interesting material is the Neodymium aluminum borate NdAl 3 (BO 3 ) 4 which is obtained by replacing the Yttrium ions by the Nd 3+ in the YAl 3 (BO 3 ) 4 crystalline structure. [20][21][22][23][24] Besides the large quantity of Nd 3+ ions which would favor quenching mechanisms, deleterious thermal effects, and crystalline structure modification, the NdAl 3 (BO 3 ) 4 present excellent linear and nonlinear optical properties including relatively large quantum efficiency, 24 allows the laser (and random laser) operation 23,[25][26][27][28] including with self-frequency conversions. 29,30 Here we investigate an unconventional excitation of the Nd 3+ ions at 1064 nm using NdAl 3 (BO 3 ) 4 nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

Photon-avalanche-like upconversion in NdAl3(BO3)4 nanoparticles excited at 1064 nm

Silva

Fortes‐Silva

Santos

et al. 2020

Applied Physics Letters

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We report efficient non-resonant ground state excitation at 1064 nm of trivalent neodymium (Nd 3+ ) ions in stoichiometric neodymium aluminum borate NdAl 3 (BO 3 ) 4 nanoparticles, which are crystalline and, besides the large content of Nd 3+ ions, present excellent photoluminescence properties. Up-conversions (UCs) were observed and the energy pathways identified, as starting by multi-phonon assisted ground state absorption ( 4 I 9/2 → 4 F 3/2 ) and excited state absorption ( 4 I 11/2 → 4 F 3/2 ) with the population of the 4 I 11/2 level by thermal coupling with the ground state. The excited state 4 I 11/2 is also populated by relaxations of the Nd 3+ increasing the population of the 4 F 3/2 level. Cross-relaxation among two Nd 3+ ions ( 4 F 3/2 , 4 I 9/2 )→( 4 I 15/2 , 4 I 15/2 ) with subsequent phonon emission leads to two ions at the 4 I 11/2 level every iteration triggering a photon avalanche mechanism which greatly enhances the efficiency of the UCs. Ladder thermal excitation 4 F 3/2 →[ 4 F 5/2 , 2 H 9/2 ]→[ 4 F 7/2 , 4 S 3/2 ]→ 4 F 9/2 was achieved, and the ground state relaxation from these levels provided emission at 880 nm, 810 nm, 750 nm, and 690 nm, respectively. Energy transfer UCs (Auger) between Nd 3+ ions at the 4 F 3/2 level allowed population of the [ 2 G 3/2 , 4 G 7/2 ] from which relaxations to the 4 I 9/2 , 4 I 11/2 , and 4 I 13/2 states provided emissions around 536 nm, 600 nm, and 660 nm, respectively. Associated to the nonradiative relaxations, we observed the heating of the nanoparticles (22 °C to 240 °C) with subsequent thermal enhancement of the frequency UCs due to the redistribution of population among coupled energy levels of the Nd 3+ ions. The present results have potential applications in super-resolution imaging and nanothermometry.

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Theoretical investigation of the electronic structure and luminescence properties for Nd_xY_1−xAl₃(BO₃)₄nonlinear laser crystal

Abstract: Our study firstly identifies a stable configuration withC2 space group for a Nd-doped YAB crystal.

Cited by 35 publications

References 64 publications

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

Coexistence mechanism of Eu²⁺/Eu³⁺ ions in YAl₃(BO₃)₄: Crystal structure, luminescence property, and substitution defects

Photon-avalanche-like upconversion in NdAl3(BO3)4 nanoparticles excited at 1064 nm

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Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4nonlinear laser crystal

Abstract: Our study firstly identifies a stable configuration withC2 space group for a Nd-doped YAB crystal.

Cited by 35 publications

References 64 publications

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

Coexistence mechanism of Eu2+/Eu3+ ions in YAl3(BO3)4: Crystal structure, luminescence property, and substitution defects

Photon-avalanche-like upconversion in NdAl3(BO3)4 nanoparticles excited at 1064 nm

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Theoretical investigation of the electronic structure and luminescence properties for Nd_xY_1−xAl₃(BO₃)₄nonlinear laser crystal

Coexistence mechanism of Eu²⁺/Eu³⁺ ions in YAl₃(BO₃)₄: Crystal structure, luminescence property, and substitution defects