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

Abstract

Theab initiocalculations about the properties of the interstitials doping in the rutile TiO2and 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 ZrO2also 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 TiO2with 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.