Double-Hole-Mediated Coupling of Dopants and its Impact on Band Gap Engineering in TiO2

Wan Jian Yin, Su Huai Wei, Mowafak M. Al-Jassim, Yanfa Yan

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143 Scopus Citations


A double-hole-mediated coupling of dopants is unraveled and confirmed in TiO2 by density-functional theory calculations. We find that when a dopant complex on neighboring oxygen sites in TiO2 has net two holes, the holes will strongly couple to each other through significant lattice relaxation. The coupling results in the formation of fully filled impurity bands lying above the valence band of TiO2, leading to a much more effective band gap reduction than that induced by monodoping or conventional donor-acceptor codoping. Our results suggest a new path for semiconductor band gap engineering.

Original languageAmerican English
Article numberArticle No. 066801
Number of pages4
JournalPhysical Review Letters
Issue number6
StatePublished - 10 Feb 2011

NREL Publication Number

  • NREL/JA-5200-49654


  • band gap engineering
  • double-hole-mediated coupling
  • semiconductors
  • TiO2


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