Origin of the different conductive behavior in pentavalent-ion-doped anatase and rutile TiO${}_2$

Abstract

The electronic properties of pentavalent-ion (Nb${}^{5+}$, Ta${}^{5+}$, and I${}^{5+}$) doped anatase and rutile TiO${}_2$ are studied using spin-polarized GGA+\emph{U} calculations. Our calculated results indicate that these two phases of TiO${}_2$ exhibit different conductive behavior upon doping. For doped anatase TiO${}_2$, some up-spin-polarized Ti 3\emph{d} states lie near the conduction band bottom and cross the Fermi level, showing an \emph{n}-type half-metallic character. For doped rutile TiO${}_2$, the Fermi level is pinned between two up-spin-polarized Ti 3\emph{d} gap states, showing an insulating character. These results can account well for the experimental different electronic transport properties in Nb (Ta)-doped anatase and rutile TiO${}_2$.

4 pages, 5 figures

References in corpus (3)

• AFLOW: An automatic framework for high-throughput materials discovery
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Cationic vacancy induced room-temperature ferromagnetism in transparent conducting anatase Ti_{1-x}Ta_xO_2 (x~0.05) thin films

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