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Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials

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Jia, Yongchao [UCL] Poncé, Samuel [Department of Materials, University of Oxford, Parks Road, Oxford, UK] Miglio, Anna [UCL] Mikami, Masayoshi [Functional Materials Design Laboratory, Yokohama R&D Center, Mitsubishi Chemical Corporation, 1000, Kamoshida-cho Aoba-ku, Yokohama, Japan] Gonze, Xavier [UCL]

In search of a reliable methodology for the prediction of light absorption and emission of Ce3+-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the first-principles approach, that combines constrained density-functional theory and ∆SCF, the atomic positions are obtained for both ground and excited states of the Ce3+ ion. The structural information is fed into Dorenbos' semiempirical model. Absorption and emission energies are calculated with both methods and compared with experiment. The first-principles approach matches experiment within 0.3 eV, with two exceptions at 0.5 eV. In contrast, the semiempirical approach does not perform as well (usually more than 0.5 eV error). The general applicability of the present first-principles scheme, with an encouraging predictive power, opens a novel avenue for crystal site engineering and high-throughput search for new phosphors and scintillators.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2017
Language Anglais
Journal information "Advanced Optical Materials" - Vol. 5, no. 7, p. 1600997 (2017)
Peer reviewed yes
Publisher Wiley-Blackwell
issn 2195-1071
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
  1. Höppe Henning A., Recent Developments in the Field of Inorganic Phosphors, 10.1002/anie.200804005
  2. Höppe Henning A., Aktuelle Entwicklungen auf dem Gebiet der anorganischen Leuchtstoffe, 10.1002/ange.200804005
  3. Setlur Anant A., Radkov Emil V., Henderson Claire S., Her Jae-Hyuk, Srivastava Alok M., Karkada Nagaveni, Kishore M. Satya, Kumar N. Prasanth, Aesram Danny, Deshpande Anirudha, Kolodin Boris, Grigorov Ljudmil S., Happek Uwe, Energy-Efficient, High-Color-Rendering LED Lamps Using Oxyfluoride and Fluoride Phosphors, 10.1021/cm100960g
  4. Jia Yongchao, Huang Yeju, Zheng Yuhua, Guo Ning, Qiao Hui, Zhao Qi, Lv Wenzhen, You Hongpeng, Color point tuning of Y3Al5O12 : Ce3+ phosphor via Mn2+–Si4+ incorporation for white light generation, 10.1039/c2jm32233a
  5. Mikami M., Computational Chemistry Approach for White LED (Oxy)Nitride Phosphors, 10.1149/2.006302jss
  6. Komuro Naoyuki, Mikami Masayoshi, Shimomura Yasuo, Bithell Erica G., Cheetham Anthony K., Synthesis, structure and optical properties of cerium-doped calcium barium phosphate – a novel blue-green phosphor for solid-state lighting, 10.1039/c4tc01835d
  7. Wang Ting, Xia Zhiguo, Xiang Qianchuan, Qin Shiqiang, Liu Quanlin, Relationship of 5d-level energies of Ce3+ with the structure and composition of nitride hosts, 10.1016/j.jlumin.2015.05.017
  8. Dorenbos P, The 5d level positions of the trivalent lanthanides in inorganic compounds, 10.1016/s0022-2313(00)00229-5
  9. Dorenbos P., 5d-level energies ofCe3+and the crystalline environment. I. Fluoride compounds, 10.1103/physrevb.62.15640
  10. Dorenbos P., 5d−levelenergies ofCe3+and the crystalline environment. II. Chloride, bromide, and iodide compounds, 10.1103/physrevb.62.15650
  11. Dorenbos P., 5d-level energies ofCe3+and the crystalline environment. III. Oxides containing ionic complexes, 10.1103/physrevb.64.125117
  12. Dorenbos P., Relating the energy of the[Xe]5d1configuration ofCe3+in inorganic compounds with anion polarizability and cation electronegativity, 10.1103/physrevb.65.235110
  13. Jia Yongchao, Miglio Anna, Poncé Samuel, Gonze Xavier, Mikami Masayoshi, First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification, 10.1103/physrevb.93.155111
  14. Marsman M., Andriessen J., van Eijk C. W. E, Structure, optical absorption, and luminescence energy calculations ofCe3+defects inLiBaF3, 10.1103/physrevb.61.16477
  15. Canning A., Chaudhry A., Boutchko R., Grønbech-Jensen N., First-principles study of luminescence in Ce-doped inorganic scintillators, 10.1103/physrevb.83.125115
  16. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  17. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  18. Torrent Marc, Jollet François, Bottin François, Zérah Gilles, Gonze Xavier, Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure, 10.1016/j.commatsci.2007.07.020
  19. Gonze X., Jollet F., Abreu Araujo F., Adams D., Amadon B., Applencourt T., Audouze C., Beuken J.-M., Bieder J., Bokhanchuk A., Bousquet E., Bruneval F., Caliste D., Côté M., Dahm F., Da Pieve F., Delaveau M., Di Gennaro M., Dorado B., Espejo C., Geneste G., Genovese L., Gerossier A., Giantomassi M., Gillet Y., Hamann D.R., He L., Jomard G., Laflamme Janssen J., Le Roux S., Levitt A., Lherbier A., Liu F., Lukačević I., Martin A., Martins C., Oliveira M.J.T., Poncé S., Pouillon Y., Rangel T., Rignanese G.-M., Romero A.H., Rousseau B., Rubel O., Shukri A.A., Stankovski M., Torrent M., Van Setten M.J., Van Troeye B., Verstraete M.J., Waroquiers D., Wiktor J., Xu B., Zhou A., Zwanziger J.W., Recent developments in the ABINIT software package, 10.1016/j.cpc.2016.04.003
  20. Poncé Samuel, Jia Yongchao, Giantomassi Matteo, Mikami Masayoshi, Gonze Xavier, Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles, 10.1021/acs.jpcc.5b12361
  21. Kijima Naoto, Seto Takatoshi, Hirosaki Naoto, A New Yellow Phosphor La, 10.1149/1.3211183
  22. George Nathan C., Birkel Alexander, Brgoch Jakoah, Hong Byung-Chul, Mikhailovsky Alexander A., Page Katharine, Llobet Anna, Seshadri Ram, Average and Local Structural Origins of the Optical Properties of the Nitride Phosphor La3–xCexSi6N11 (0 < x ≤ 3), 10.1021/ic402318k
  23. Zorenko Yu., Gorbenko V., Konstankevych I., Voloshinovskii A., Stryganyuk G., Mikhailin V., Kolobanov V., Spassky D., Single-crystalline films of Ce-doped YAG and LuAG phosphors: advantages over bulk crystals analogues, 10.1016/j.jlumin.2004.12.002
  24. Hsu Chia-Hao, Lu Chung-Hsin, Structural and Optical Characteristics of CeSi3N5:Tb3+ Nitridosilicate Phosphors, 10.1111/j.1551-2916.2011.04456.x
  25. Suehiro Takayuki, Hirosaki Naoto, Xie Rong-Jun, Sato Tsugio, Blue-emitting LaSi3N5:Ce3+ fine powder phosphor for UV-converting white light-emitting diodes, 10.1063/1.3193549
  26. Shi Rui, Xu Jinzhong, Liu Guokui, Zhang Xuejie, Zhou Weijie, Pan Fengjuan, Huang Yan, Tao Ye, Liang Hongbin, Spectroscopy and Luminescence Dynamics of Ce3+ and Sm3+ in LiYSiO4, 10.1021/acs.jpcc.5b12501
  27. Pauwels D., Le Masson N., Viana B., Kahn-Harari A., van Loef E.V.D., Dorenbos P., van Eijk C.W.E., A novel inorganic scintillator: Lu/sub 2/Si/sub 2/O/sub 7/:Ce/sup 3+/ (LPS), 10.1109/23.914446
  28. Andriessen J., van der Kolk E., Dorenbos P., Lattice relaxation study of the4f−5dexcitation ofCe3+-dopedLaCl3,LaBr3, andNaLaF4: Stokes shift by pseudo Jahn-Teller effect, 10.1103/physrevb.76.075124
  29. Andriessen J, Antonyak O.T, Dorenbos P, Rodnyi P.A, Stryganyuk G.B, van Eijk C.W.E, Voloshinovskii A.S, Experimental and theoretical study of the spectroscopic properties of Ce3+ doped LaCl3 single crystals, 10.1016/s0030-4018(00)00665-9
  30. Sato Yasushi, Kato Hideki, Kobayashi Makoto, Masaki Takaki, Yoon Dae-Ho, Kakihana Masato, Tailoring of Deep-Red Luminescence in Ca2SiO4:Eu2+, 10.1002/anie.201402520
  31. Sato Yasushi, Kato Hideki, Kobayashi Makoto, Masaki Takaki, Yoon Dae-Ho, Kakihana Masato, Tailoring of Deep-Red Luminescence in Ca2SiO4:Eu2+, 10.1002/ange.201402520
Bibliographic reference Jia, Yongchao ; Poncé, Samuel ; Miglio, Anna ; Mikami, Masayoshi ; Gonze, Xavier. Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials. In: Advanced Optical Materials, Vol. 5, no. 7, p. 1600997 (2017)
Permanent URL http://hdl.handle.net/2078.1/195876