Электронный каталог

Статья

Nematov, D.D.
Study on Structural Stability of ZrO&sub(2) and YSZ: Doping-Induced Phase Transitions and Fermi Level Shift / D.D.Nematov, Kh.T.Kholmurodov, [a.o.] // Advanced Energy Conversion Materials [Electronic resource]. – 2024. – Vol. 5, No. 1. – P. 1-20. – URL: https://doi.org/10.37256/aecm.5120243686. – Bibliogr.: 47.

This work summarizes the results of structural stability, electronic properties and phonon dispersion studies of biocompatible ZrO&sub(2) compound in its cubic (c-ZrO&sub(2)), tetragonal (t-ZrO&sub(2)) and monoclinic (m-ZrO&sub(2)) phases. The authors found that the monoclinic phase of zirconium dioxide is the most stable among the three phases in terms of total energy, lowest enthalpy, highest entropy, and other thermodynamic properties. The presence of rather weak frequencies for m-ZrO&sub(2) also confirms the monoclinic phase as a stable conformation of zirconia. Our analysis of the electronic properties showed that during the m-t phase transformation of ZrO&sub(2), the Fermi level first shifts by 0.125 eV toward higher energies and then decreases by 0.08 eV in the t-c cross-section. The band gaps for c-ZrO&sub(2), t-ZrO&sub(2), and m-ZrO&sub(2) are 5.140 eV, 5.898 eV, and 5.288 eV, respectively. Calculations to study the effect of 3.23, 6.67, 10.35 and 16.15 mol%Y&sub(2)O&sub(3) on the structure and properties of m-ZrO&sub(2) showed that the enthalpy of m-YSZ decreases linearly and accompanies further stabilization of zirconium dioxide. Doping-induced phase transitions of ZrO&sub(2) were discovered under the influence of Y&sub(2)O&sub(3) doping, due to which the position of the Fermi level changes and the band gap decreases. It has been established that, not only for pure systems but including those doped with Y&sub(2)O&sub(3), the main contribution to the formation of the conduction band is made by the p-states of electrons.



ОИЯИ = ОИЯИ (JINR)2024
Спец.(статьи,препринты) = С 36 - Физика твердого тела$
Спец.(статьи,препринты) = С 44 г - Физико-химические методы анализа элементов. Анализ с помощью ядерных методов
Бюллетени = 51/024