Effect of impurities on the electronic and magnetic properties of zinc oxide nanostructures

Andrés R. Botello-Méndez, Florentino López-Urías, Mauricio Terrones, Humberto Terrones

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Electronic and magnetic properties of carbon-, sulfur-, and non-doped ZnO clusters are investigated using density functional theory (DFT). It is found that in the case of non-doped systems a planar graphitic-like reconstruction is necessary for the observation of a magnetic moment; carbon impurities could promote ferromagnetism; and sulfur impurities at the surface of ZnO nanoparticles hamper any magnetic state and open the HOMO-LUMO gap. Our findings suggest that the experimentally observed magnetic properties of ZnO systems are driven by competition in the structural conformation and are extremely sensitive to the surface and interfaces.

Original languageEnglish (US)
Pages (from-to)82-88
Number of pages7
JournalChemical Physics Letters
Volume492
Issue number1-3
DOIs
StatePublished - May 26 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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