Theory of dopants and defects in Co-doped TiO2 anatase

Details Theory of dopants and defects in Co-doped TiO2 anatase Theory of dopants and defects in Co-doped TiO2 anatase

2002-11-27

arxiv.org/abs/cond-mat/0211614v2

Phys. Rev. B 67, 144415 (2003) (7 pages)

Physics

Condensed Matter

Materials Science

8 pages, 3 figures, 1 table, revised

Scientific paper

10.1103/PhysRevB.67.144415

We report first-principles microscopic calculations of the formation energy, electrical activity, and magnetic moment of Co dopants and a variety of native defects in TiO2 anatase. Using these results, we use equilibrium thermodynamics to predict the resulting carrier concentration, the average magnetic moment per Co, and the dominant oxidation state of Co. The predicted values are in good agreement with experiment under the assumption of O-poor growth conditions. In this regime, a substantial fraction of Co dopants occupy interstitial sites as donors. The incomplete compensation of these donors by substitutional Co acceptors then leads to n-type behavior, as observed experimentally.

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