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UV-ray photoelectron and ab initio band calculation studies on electronic structures of Cr- or Nb-ion implanted titanium dioxide

Umebayashi, Tsutomu; Yamaki, Tetsuya; Sumita, Taishi*; Yamamoto, Shunya; Tanaka, Shigeru; Asai, Keisuke*

Chromium (Cr) and niobium (Nb) were implanted into single-crystalline titanium dioxide (TiO$$_{2}$$; rutile). After annealing at 600$$^{circ}$$C for the Cr-implanted sample or at 1000$$^{circ}$$C for the Nb-implanted sample, the radiation damage was recovered. The implanted metals occupied titanium (Ti) sites in TiO$$_{2}$$ to form metal-oxygen bonds. According to the ultraviolet-ray photoelectron spectra, a localized level due to the implanted metals was formed in band gap of both the crystals. This position was close to the VB edge for the Cr-doped TiO$$_{2}$$, while the Nb-doped TiO$$_{2}$$ had the small peak far from the edge. This is in good agreement with the ab-initio band calculation results. It is considered that the midgap states of Cr- and Nb-doped TiO$$_{2}$$ consist of the Cr t$$_{2g }$$ or Ti t$$_{2g }$$ state, respectively.

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