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Li L.,Institute of Intelligent Structure and System | Li W.,Institute of Intelligent Structure and System | Ji A.,Institute Of Intelligent Structure And Systemsoochow Universitysuzhou215006Pr China | Wang Z.,Institute of Intelligent Structure and System | And 4 more authors.
Physica Status Solidi (B) Basic Research | Year: 2015

Ab initio calculations on the interaction of the oxygen vacancy and its impact on the transmission coefficients in oxygen-deficient TiO2 are reported. It is found that the separated oxygen vacancies or divacancies produce partial shallow defect energy levels below the conduction-band edge as weak interactions between these vacancies. On the contrary, for the ordering oxygen divacancies, we observe that the defect energy levels fill in the bandgap. A much higher extent is found for the ordering oxygen divacancies in both columns of the supercell due to the appearance of many reduced Ti3+ ions. As a result, these oxygen divacancies expand the transmission range and improve the transmission coefficients. The microscopic origin of the oxygen-vacancy interaction is helpful to clarify the mechanism of the resistive switching phenomenon. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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