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Structural Characterization and computational approach to doped hafnium oxide nano crystals for thermo and photoluminescence applications

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Abstract

Doped hafnium oxide (X-HfO2, X= Eu, Tb, Dy) thin films were deposited by experimental ultrasonic spray pyrolysis process. Doped Hf nano crystal (nc-X-Hf) embebed in the HfO2 matrix were obtained. The process was made at substrate temperature between 300 °C and 550 °C, showing at this higher temperature the monoclinic phase, which improve the dopants incorporation. Computational simulations were made to analyze molecular dynamics in advance to improve physical and chemical properties. Energy relaxation, and charge distribution behaviour demonstrated an atomic re-arranged to form the nano clusters of 5nm to 10 nm diameter. Vibrational modes were calculated. Photoluminescence (PL) spectra were obtained, as dopant function. Atomic Force Microscopy (AFM), X-ray diffraction and High Resolution Transmission Electron Microscopy (HRTEM) characterizations were made. Characteristics bright peaks appear in the Thermoluminescence (TL) spectra, and PL peak emission as well, of the Eu, Tb, Dy dopants in the HfO2 matrix. The results obtained show that nanocrystal structures embebed in a metal oxide matrix of HfO2 could be a prominent material to be used in radiation dosimetry, technological development, and radiological protection.

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References

  1. R. Reynoso Manríquez, A. Peláez-Rodríguez, J. Guzman Mendoza, T. Rivera Montalvo, J. C. Guzmán Olguín, J. I. Díaz Góngora, P. V. Cerón Ramírez, M. García Hipólito, C. Falcony. Photo, cathode and thermoluminescent properties of dysprosium-doped HfO2 films deposited by ultrasonic spray pyrolysis. Applied Radiation and Isotopes, Volume 92, pages 91–95 (2014).

    Google Scholar 

  2. J. Guzman Mendoza, M.A. Aguilar Frutis, G. Alarcon Flores, M. Garcia Hipolito, A. Maciel Cerda, J. Azonn Nieto, T. Rivera Montalvo, C. Falcony. Synthesis and characterization of hafnium oxide films for thermo and photoluminescence applications. Applied Radiation and Isotopes 68, 696–699 (2010).

    Google Scholar 

  3. Cho, Y.J., Nguyen, N.V., Reicher, C.A., Ehrstein, J.R., Lee, B.H., Lee, J.C.,. Spectroscopic ellipsometry characterization of high-k dielectric HfO2 thin films and the high-temperature annealing effects on their optical properties. Appl. Phys. Lett. 80, 1249 (2002).

    CAS  Google Scholar 

  4. Lange, S., Kiisk, V., Reedo, V., Kirm, M., Aarik, J., Sildos, I., 2006. Luminescence of RE ions in HfO2 thin films and some possible applications. Opt. Mater. 28, 1238.

  5. Langlet, M., Joubert, J.C., In: Rao, C.N.R. (Ed.), Chemistry of Advanced Materials. Blackwell Science, Oxford, UK, pp. 55 (1993).

    Google Scholar 

  6. M. Y. Ho, H. Gong, G. D. Wilk, B. W. Busch, M. L. Green, P. M. Voyles, D. A. Muller, M. Bude, W. H. Lin, a. See, M. E. Loomans, S. K. Lahiri and Petri I. Räisänen. Journal of Applied Physics, Volume 93, number 3, 1477–1481 (2003).

    Google Scholar 

  7. M. Gilo and N. Croitoru. Thin Solid Films, 350, 203 – 208 (1999).

    Google Scholar 

  8. M.F. Al-Kuhaili, Optical properties of hafnium oxide thin films and their application in energy efficient windows, J. Opt. Mater. 27, 383–387 (2004).

    Article  CAS  Google Scholar 

  9. Philippe Torchio, Alexandre Gatto, Marco Alvisi, Gérard Albrand, Norbert Kaiser, and Claude Amra, High reflectivity HfO2/SiO2 ultraviolet mirrors, Appl. Optics. 41, issue 16, 3256–3261 (2002).

    Article  Google Scholar 

  10. L. Wang, B. Fan, Z. Wang, X. Cheng Y. Wu, Efects of substrate temperature on crystallite orientation of HfO2 thin films, Mater. Sci. Poland 27 No. 2 (2009).

    Google Scholar 

  11. J. M. Khoshmann, A. Khan, M. E. Kordesch, Surface & Coatings Technology, 202 2500 – 2502 (2008).

    Article  Google Scholar 

  12. M. Balog and M. Schieber, Thin Solid Films, 41, 247 – 259 (1977).

    Article  CAS  Google Scholar 

  13. M. Villanueva-Ibañez, C. Dujardin and J. Mugnier. Materials Science and Engineering, B 105, 12 – 15 (2003).

    Google Scholar 

  14. Schlegel HB Geometry optimization. Wiley, New York. doi: 10.1002/wcms.34 (2011).

  15. Hohenberg P, Kohn W Inhomogeneous electron gas. Phys Rev 136:B864–B871 (1964).

  16. Parr RG, Yang W Density-functional theory of atoms and molecules. Oxford Univ Press 76–77 (1989).

    Google Scholar 

  17. Giannozzi P Notes on pseudopotential generation. Scuola Normale Superiore di Pisa (2007).

  18. Perdew JP, Zunger A Self-interaction correction to density functional approximations for many-electron systems. Phys Rev B, 23 : 5048–79 (1981).

    Google Scholar 

  19. Troullier N, Martíns JL Efficient pseudo potentials for plane-wave calculations. Phys Rev B 43:1993–2006 (1991)

  20. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C et al. Quantum espresso: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502–19 (2009).

  21. D. C. Rapaport. The Art of Molecular Dynamics Simulation. Cambridge University Press, 2nd Ed. (2010).

  22. Roy Dennington, Todd Keith, and John Millam. GaussView V 5.0.9. Semichem Inc, Shawnee Mission, KS (2009).

  23. Parrinello M, Rahman. A Polymorphic transitions in single crystals. A new molecular dynamics method. J Appl Phys 52:7182 (1981).

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Radamés, R.M., Alejandro, V.Z. & Romero, M. Structural Characterization and computational approach to doped hafnium oxide nano crystals for thermo and photoluminescence applications. MRS Advances 2, 2793–2798 (2017). https://doi.org/10.1557/adv.2017.547

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  • DOI: https://doi.org/10.1557/adv.2017.547

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