Stabilization mechanism of ZnO nanoparticles by Fe Doping

Jianping Xiao, Agnieszka Kuc, Thomas Frauenheim, Thomas Heine

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show that Fe stabilizes polar instable surfaces, while nonpolar surfaces, namely (101-0) and (112-0), remain intact. Polar surfaces can be stabilized indirectly through Fe2+-Fe3+ pair-assisted charge transfer, which reduces surface polarity and therefore, the solubility in polar solvents.

Original languageEnglish
Article number106102
JournalPhysical review letters
Issue number10
Publication statusPublished - 2014 Mar 10

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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