Formation of dopant ions clusters in solid (glass) luminophores may affect efficiency of non-radiative energy transfer proc-esses between dopant (photoactivator) ions via shortening of the effective distance between them. This study was based on the as-sumption that the distance between the dopant ions affects the energy of crystal volume at proximity. According to this idea, semi-empirical and ab initio density functional theory (DFT) calculations were performed on various supercells of YVO4:Eu3+as a model system. It was noted that a shorter Eu–Eu distance resulted in lower total energy of the system, compared to an analogous structure with distant Eu3+ions. As lower energy configurations are preferred, the observed phenomenon was considered to be related to dopant ions clusters formation. Additionally, the values of energies obtained from DFT calculations were used to estimate the per-centage of dopant ions occurring as pairs, for different dopant concentrations. The estimation agreed quite well with the available lit-erature data.
参考文献
| [1] | Jean-Claude G. Bunzli;Svetlana V. Eliseeva.Intriguing aspects of lanthanide luminescence[J].Chemical science,20135(5):1939-1949. |
| [2] | Jing Zhou;Zhuang Liu;Fuyou Li.Upeonversion nanophosphors for small-animal imaging[J].Chemical Society Reviews,20123(3):1323-1349. |
| [3] | Amoroso, Angelo J.;Pope, Simon J. A..Using lanthanide ions in molecular bioimaging[J].Chemical Society Reviews,201514(14):4723-4742. |
| [4] | Svetlana V. Eliseeva;Jean-Claude G. Bunzli.Lanthanide luminescence for functional materials and bio-sciences[J].Chemical Society Reviews,20101(1):189-227. |
| [5] | Ye, S.;Xiao, F.;Pan, Y.X.;Ma, Y.Y.;Zhang, Q.Y..Phosphors in phosphor-converted white light-emitting diodes: Recent advances in materials, techniques and properties[J].Materials Science & Engineering, R. Reports: A Review Journal,20101(1):1-34. |
| [6] | 王育华;朱革;辛双宇;王倩;李艳艳;吴泉生;王闯;王希成;丁鑫;耿婉莹.Recent development in rare earth doped phosphors for white light emitting diodes[J].稀土学报（英文版）,2015(1):1-12. |
| [7] | Malta, OL.Mechanisms of non-radiative energy transfer involving lanthanide ions revisited[J].Journal of Non-Crystalline Solids,200842/44(42/44):4770-4776. |
| [8] | Frangois Auzel.Upconversion and Anti-Stokes Processes with f and d Ions in Solids[J].Chemical Reviews,20041(1):139-173. |
| [9] | An H.L.;Lin X.Z.;Liu H.D.;Pun E.Y.B..Effects of ion-clusters on the intensity noise of heavily erbium-doped fiber lasers[J].IEEE Photonics Technology Letters,19997(7):803-805. |
| [10] | Stuart D. Jackson.Cross relaxation and energy transfer upconversion processes relevant to the functioning of 2 μm Tm~(3+)-doped silica fibre lasers[J].Optics Communications: A Journal Devoted to the Rapid Publication of Short Contributions in the Field of Optics and Interaction of Light with Matter,20041/3(1/3):197-203. |
| [11] | Srinivasan B.;Monnom G.;Jain RK..Indirect measurement of the magnitude of ion clustering at high doping densities in Er : ZBLAN fibers[J].Journal of the Optical Society of America, B. Optical Physics,20002(2):178-181. |
| [12] | Kokou, L.;Du, J..Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect[J].Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites,201224(24):3408-3417. |
| [13] | F.Auzel;P.Goldner.Towards rare-earth clustering control in doped glasses[J].Optical materials,20011/2(1/2):93-103. |
| [14] | Vilma C. Costa;Michael J. Lochhead;Kevin L. Bray.Fluorescence Line-Narrowing Study of Eu~(3+)-Doped Sol-Gel Silica: Effect of Modifying Cations on the Clustering of Eu~(3+)[J].Chemistry of Materials,19963(3):783-790. |
| [15] | Sen S;Rakhmatullin R;Gubaidullin R;Poppl A.Direct spectroscopic observation of the atomic-scale mechanisms of clustering and homogenization of rare-earth dopant ions in vitreous silica[J].Physical review, B. Condensed matter and materials physics,200610(10):201-1-201-4-0. |
| [16] | Sen S.;Rakhmatullin RM.;Orlinskii SB..Spatial distribution of Nd3+ dopant ions in vitreous silica: A pulsed electron paramagnetic resonance spectroscopic study[J].Journal of Applied Physics,20014(4):2304-2308. |
| [17] | L.Minervini;M.O.Zacate;R.W.Grimes.Defect cluster formation in M2O3-doped CeO2[J].Solid state ionics,19993/4(3/4):339-349. |
| [18] | Tanushree Chakraborty;Carlo Meneghini;Giuliana Aquilanti;Sugata Ray.Investigating the development of spurious magnetism in single crystalline BaTi_(0.95)Fe_(0.05)O_(3?δ) with high δ by local structural probes[J].Journal of Physics. Condensed Matter,201419(19):196001-1-196001-7. |
| [19] | Grzyb, T.;Runowski, M.;Da?browska, K.;Giersig, M.;Lis, S..Structural, spectroscopic and cytotoxicity studies of TbF _3@CeF_3 and TbF_3@CeF_3@SiO_2 nanocrystals[J].Journal of nanoparticle research: An interdisciplinary forum for nanoscale science and technology,201310(10):1958-1-1958-15. |
| [20] | Mu?oz-García, A.B.;Seijo, L..Ce and La single-and double-substitutional defects in yttrium aluminum garnet: First-principles study[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,20115(5):815-823. |
| [21] | Ryba-Romanowski W..YVO4 crystals - puzzles and challenges[J].Crystal Research and Technology: Journal of Experimental and Industrial Crystallography,20033/5(3/5):225-236. |
| [22] | Yan Li;Yuhui Zheng;Qianming Wang;Cheng Cheng Zhang.Synthesis of luminescent YVO_4:Eu~(3+) submicrometer crystals through hydrogels as directing agents[J].Materials Chemistry and Physics,20122/3(2/3):451-456. |
| [23] | Saulius Gra_ulis;Daniel Chateigner;Robert T. Downs;A. F. T. Yokochi;Miguel Quirós;Luca Lutterotti;Elena Manakova;Justas Butkus;Peter Moeck;Armel Le Bail.Crystallography Open Database - an open-access collection of crystal structures[J].Journal of Applied Crystallography,20094(4):726-729. |
| [24] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC..First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,200211(11):2717-2744. |
| [25] | Clark SJ;Segall MD;Pickard CJ;Hasnip PJ;Probert MJ;Refson K;Payne MC.First principles methods using CASTEP[J].Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials,20055/6(5/6):567-570. |
| [26] | Burian W;Szade J;Deniszczyk J;O'Keevan T;Celinski Z.Core-level in rare-earth metals and their trifluorides from exchange splitting photoemission and ground-state calculations[J].Physical review, B. Condensed matter and materials physics,200611(11):3110-1-3110-4-0. |
| [27] | Pollet R;Clavaguera C;Dognon JP.Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons[J].The Journal of Chemical Physics,200616(16):64103-1-64103-6-0. |
| [28] | Brik, M.G.;Sildos, I.;Kiisk, V..Calculations of physical properties of pure and doped crystals: Ab initio and semi-empirical methods in application to YAlO_3:Ce~3 and TiO_2[J].Journal of Luminescence: An Interdisciplinary Journal of Research on Excited State Processes in Condensed Matter,20113(3):396-403. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%