The Possibility of Optical Excitations at the Smallest Gap of Cu-Delafossite Nanocrystals

John Turner, Mowafak Al-Jassim, Muhammad Huda, Yanfa Yan

Research output: Contribution to journalArticlepeer-review


Even though the quantum size effect on the electronic gap of nano-structures is well-understood, its implication on the optical absorption near band gap energies is still a challenging question, especially for metal-oxides. A unique class of highly stable, self-saturated and self-charge-compensated delafossite nanocrystals has been identified in this paper. The structural and electronic properties of these nanocrystalline Cu-based delafossites have been studied using density functional theory (DFT). To better estimate the electronic excitation energies, and consequently the optical gap, a time-dependent DFT has also been employed. The goal here is to study whether a nano-phase can enhance the optical absorption of near band gap energies of delafossite nano-structures compared to their bulk state to enable their application as a photocatalyst.

Original languageAmerican English
Article number405301
Number of pages5
JournalJournal of Physics D: Applied Physics
Issue number40
StatePublished - 2014

Bibliographical note

Publisher Copyright:
© 2014 IOP Publishing Ltd.

NREL Publication Number

  • NREL/JA-5900-63025


  • DFT and TDDFT
  • metal-oxides nanocrystals
  • optical properties


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