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