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Journal of Nanomaterials
Volume 2015, Article ID 574752, 9 pages
Research Article

Nature of the Interstitials in Titanium Dioxide and Their Impact on Transmission Coefficient: Ab Initio Calculations

1Institute of Intelligent Structure and System, School of Electronics & Information Engineering, Soochow University, Suzhou 215006, China
2The 26th Institute of China Electronics Technology Group Corporation, Chongqing 400060, China
3Institute of Intelligent Structure and System, Soochow University, Suzhou 215006, China

Received 27 March 2015; Revised 28 April 2015; Accepted 29 April 2015

Academic Editor: Stefano Bellucci

Copyright © 2015 Lei Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The ab initio calculations about the properties of the interstitials doping in the rutile TiO2 and their impact on the transport coefficients are reported. As the doping of the Zr or Ti interstitials in the TiO2, the lattice Ti4+ ions acquire the excess electrons so reduced to the Ti3+ or Ti2+ ions. However, the Cu interstitials could not lose enough electrons to reduce the lattice Ti4+ ions. Furthermore, the Ti or Cu interstitials in the ZrO2 also are unable to promote the lattice Zr4+ ions to form the lattice Zr3+ or Zr2+ ions. The high transport coefficients are observed in the defected TiO2 with the Ti or Zr interstitials as the high concentration of the Ti3+ or Ti2+ ions. So, the Zr interstitials are the favorable choice for the extra-doping to improve the transport properties in the TiO2-based resistive random access memory.