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Oxygen vacancy filament formation in TiO2: A kinetic Monte Carlo study
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View: Figures


Image of FIG. 1.
FIG. 1.

(a) Schamtic of the system of the thin film and two metal electrodes. Illustration of three major vacancy diffusion processes in our model: vacancy diffusion in bulk (3), interface diffusion (1), and vacancy detachment from interface (2). (b) Primitive unit cell of for the rutile phase. Grey and red balls represent Ti and O atoms, respectively.

Image of FIG. 2.
FIG. 2.

Initial configuration of thin film of unit cells with 300 vacancies doped at the interface between thin film and anode. The electrodes are not presented.

Image of FIG. 3.
FIG. 3.

Representative configurations at (a) t = 25 s, V = 0.5 V; (b) t = 50 s, ; (c) t = 75 s, V = 0.5 V; (d) t = 100 s, V = 0 V. Here .

Image of FIG. 4.
FIG. 4.

The dependence of simulated forming time and threshold voltage on sweep rate. The circle and square symbols are for and 0.5 eV, respectively.

Image of FIG. 5.
FIG. 5.

Representative configurations with the choice of . (a) t = 25 s, V = 0.5 V; (b) t = 50 s, ; (c)t = 75 s, V = 0.5 V; (d) t = 100 s, V = 0 V.

Image of FIG. 6.
FIG. 6.

Density of states with various numbers of oxygen vacancies. The Fermi levels are shifted to 0 eV. Inset: states vs vacancy numbers at the Fermi level.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Oxygen vacancy filament formation in TiO2: A kinetic Monte Carlo study