Peculiarities in the Infrared Reflectance Spectra of ZrO2-Based Materials with Different Crystalline Structures
DOI:
https://doi.org/10.15407/ujpe71.5.455Keywords:
ZrO2, crystal structure, vibrational spectra, infrared reflectance spectroscopy, simulationAbstract
The application of infrared reflectance (IRR) spectroscopy to identify crystalline phases in ZrO2-based materials has been demonstrated. Experimental spectra of powders and ceramics with different structures are presented, and theoretical models are proposed for approximating the IRR spectra on the basis of the frequency dependence of the dielectric permittivity described by the Helmholtz–Kettler formula. Calculations were performed using the Kramers–Kronig relations. Models with one, five, and seven oscillators were used to describe the cubic, tetragonal, and monoclinic ZrO2 phases, respectively. Simulations were performed while taking the phonon damping coefficients into account. The results obtained showed a pronounced reflectance minimum in the high-frequency spectral interval. Its spectral position corresponds to the highfrequency edge of the “residual-ray band”, which is specific to different phases. This minimum appears in the interval of 710–720 cm−1 for cubic ZrO2, 790–800 cm−1 for tetragonal ZrO2, and 820–840 cm−1 for monoclinic ZrO2. It was shown that phonon damping coefficients affect the shape of the IRR spectrum, but have only a minor effect on the spectral position of the high-frequency minimum. This circumstance, together with an analysis of the spectral shape, can serve as a reliable spectral marker for the identification of crystalline phases. Fitting the experimental spectra made it possible to evaluate the static and high-frequency dielectric constants, the frequencies of transverse and longitudinal optical phonons, and the corresponding damping coefficients for ZrO2-based powders and ceramics with various crystal structures.
References
1. N. Korsunska, L. Khomenkova. Multifunctional Zirconiabased Nanocomposites. In Solid State Composites and Hybrid Systems. Edited by R. Savkina, L. Khomenkova (CRC Press, 2018), p .28.
https://doi.org/10.1201/9781351176071-2
2. I.O. Polishko, Y.M. Brodnikovskyi, D.M. Brodnikovskyi, N.O. Lysunenko, O.M. Myslyvchenko, O.V. Dudnik, M.Yu. Smirnova-Zamkova, I.O. Marek, A.V. Kotko, O.D. Vasylyev, L.Yu. Khomenkova, R.V. Horda, L.L. Kovalenko, N.O. Korsunska, A.G. Bilous. ZrO2-based nanopowders for fuel cells and catalysis. In: 2022 IEEE 12th International Conference Nanomaterials: Applications & Properties (NAP), Krakow, Poland, 2022 (IEEE NAP-2022), p. 1.
https://doi.org/10.1109/NAP55339.2022.9934290
3. E.F. L'opez, V.S. Escribano, M. Panizza, M.M. Carnasciali, G. Busca. Vibrational and electronic spectroscopic properties of zirconia powders. J. Mater. Chem. 11, 1891 (2001).
https://doi.org/10.1039/b100909p
4. S.N. Basahel, T.T. Ali, M. Mokhtar, K. Narasimharao. Influence of crystal structure of nanosized ZrO2 on photocatalytic degradation of methyl orange. Nanoscale Res. Lett. 10, 73 (2015).
https://doi.org/10.1186/s11671-015-0780-z
5. N. Korsunska, M. Baran, A. Zhuk, Y. Polishchuk, T. Stara, V. Kladko, Y. Bacherikov, Y. Venger, T. Konstantinova, L. Khomenkova. Role of paramagnetic defects in light emission processes in Y-doped ZrO2 nanopowders. Mater. Res. Expr. 1, 045011 (2014).
https://doi.org/10.1088/2053-1591/1/4/045011
6. M. Asadikiya, Y. Zhong. Oxygen ion mobility and conductivity prediction in cubic yttria-stabilized zirconia single crystals. J. Mater. Sci. 53, 1699 (2017).
https://doi.org/10.1007/s10853-017-1625-1
7. Y. Wang, Z. Zhu, S. Ta, Z. Cheng, P. Zhang, N. Zeng, B.A. Goodman, S. Xu, W. Deng. Optical properties of yttria-stabilized zirconia single-crystals doped with terbium oxide. Crystals 12, 1081 (2022).
https://doi.org/10.3390/cryst12081081
8. D. Gazzoli, G. Mattei, and M. Valigi. Raman and X-ray investigations of the incorporation of Ca2+ and Cd2+ in the ZrO2 structure. J. Raman Spectrosc. 38, 824 (2007).
https://doi.org/10.1002/jrs.1708
9. Q. Xue, X. Huang, L. Wang, J. Dong, H. Xu, J. Zhang. Effects of Sc doping on phase stability of Zr1−xScxO2 and phase transition mechanism: First-principles calculations and Rietveld refinement. Mater. Design 114, 297 (2016).
https://doi.org/10.1016/j.matdes.2016.11.020
10. K. Smits, D. Olsteins, A. Zolotarjovs, K. Laganovska, D. Millers, R. Ignatans, J. Grabis. Doped zirconia phase and luminescence dependence on the nature of charge compensation. Sci. Rep. 7, 44453 (2017).
https://doi.org/10.1038/srep44453
11. K. Park, S.J. Yoon, J.W. Pi. Tunable photoluminescence properties of nano-sized Zr1−xO2 : xDy3+ phosphors. Dyes Pigm. 143, 317 (2017).
https://doi.org/10.1016/j.dyepig.2017.04.042
12. S.K. Tadokoro, E.N.S. Muccillo. Synthesis and characterization of nanosized powders of yttria-doped zirconia. J. Alloys Compound. 344, 186 (2002).
https://doi.org/10.1016/S0925-8388(02)00337-7
13. K. Smits, A. Sarakovskis, L. Grigorjeva, D. Millers, J. Grabis. The role of Nb in intensity increase of Er ion upconversion luminescence in zirconia. J. Appl. Phys. 115, 213520 (2014).
https://doi.org/10.1063/1.4882262
14. O. Marie, X. Portier, N. Korsunska, L. Khomenkova. CO-PROX reactions on copper Y2O3-ZrO2 catalysts prepared by a single step co-precipitation technique. Appl. Catal. B 278, 119258 (2020).
https://doi.org/10.1016/j.apcatb.2020.119258
15. L. Khomenkova, O. Marchylo, Y. Polishchuk, S. Ponomaryov, O. Isaieva, I. Vorona, L. Melnichuk, X. Portier, O. Melnichuk, N. Korsunska. Effect of dopant loading and calcination conditions on structural and optical properties of ZrO2 nanopowders doped with copper and yttrium. Mater. Res. Exp. 11, 065005 (2024).
https://doi.org/10.1088/2053-1591/ad51d9
16. M.A. Waghmare, K.S. Pawar, H.M. Pathan, A.U. Ubale, Influence of annealing temperature on the structural and optical properties of nanocrystalline zirconium oxide Mater. Sci. Semicond. Process. 72, 122 (2017).
https://doi.org/10.1016/j.mssp.2017.09.036
17. A. Feinberg, C.H. Perry. Structural disorder and phase transitions in ZrO2-Y2O3 system. J. Phys. Chem. Sol. 42, 513 (1981).
https://doi.org/10.1016/0022-3697(81)90032-9
18. C.H. Perry, F. Lu, D.W. Liu, B. Alzyab. Phonons and phase transitions in zirconia. J. Raman Spectrosc. 21, 577 (1990).
https://doi.org/10.1002/jrs.1250210909
19. C.M. Phillippi, K.S. Mazdiyasni. Infrared and Raman spectra of zirconia polymorphs. J. Am. Ceram. Soc. 54, 254 (1971).
https://doi.org/10.1111/j.1151-2916.1971.tb12283.x
20. N. Korsunska, M. Baran, I. Vorona, V. Nosenko, S. Lavoryk, Y. Polishchuk, V. Kladko, X. Portier, L. Khomenkova. Effect of cooling rate on dopant spatial localization and phase transformation in Cu-doped Y-stabilized ZrO2 nanopowders. Phys. Status Solidi C 14, 1700183 (2017).
https://doi.org/10.1002/pssc.201700183
21. L. Khomenkova, D. Lehninger, O. Kondratenko, S. Ponomaryov, O. Gudymenko, Z. Tsybrii, V. Yukhymchuk, V. Kladko, J. Von Borany, J. Heitmann. Effect of Ge content on the formation of Ge nanoclusters in MagnetronSputtered GeZrOx-based structures. Nanosc. Res. Lett. 12, 196 (2017).
https://doi.org/10.1186/s11671-017-1960-9
22. D. Khomenkov, D. Lehninger, L.Yu. Melnichuk, J. Heitmann, O.V. Melnichuk. Spectroscopic characterization of thermostimulated transformation of thin films based on transition metal oxides doped with germanium. J. Nano Electron. Phys. 17, 06033 (2025).
https://doi.org/10.21272/jnep.17(6).06033
23. N. Korsunska, M. Baran, I. Vorona, V. Nosenko, S. Lavoryk, X. Portier, L. Khomenkova. Impurity governed modification of optical and structural properties of ZrO2-based composites doped with Cu and Y. Nanosc. Res. Lett. 12, 157 (2017).
https://doi.org/10.1186/s11671-017-1920-4
24. C. Pecharrom'an, M. Oca˜na, C.J. Serna. Optical constants of tetragonal and cubic zirconias in the infrared. J.Appl. Phys. 80, 3479 (1996).
https://doi.org/10.1063/1.363218
25. I.V. Venger, E.F. Venger, L.Yu. Melnychuk, O.V. Melnychuk. Anisotropy of Surface Plasmon-Phonon Polaritons in ZnO and 6H-SiC Single Crystals (Naukova Dumka, 2020) (in Ukrainian).
26. O. Melnichuk, L. Melnichuk, E. Venger. Phonon and plasmon-phonon interactions in ZnO single crystals and thin films. In: Oxide-Based Materials and Structures. Edited by R. Savkina, L. Khomenkova (CRC Press, 2020), p. 163.
https://doi.org/10.1201/9780429286728-7
27. O.V. Melnichuk, N.O. Korsunska, I.V. Markevich, V.V. Boyko, Yu.O. Polishchuk, Z.F. Tsybrii, L.Yu. Melnichuk, Ye.F. Venger, V.P. Kladko, L.Yu. Khomenkova. Peculiarities of specular infrared reflection spectra of ZnObased ceramics. Semicond. Phys. Quant. Electron. Optoelectron. 24, 390 (2021).
28. M. Sternik, K. Parlinski. Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO2. J. Chem. Phys. 122, 064707 (2005).
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