Stabilization mechanism of ZnO nanoparticles by Fe Doping

Jianping Xiao; Agnieszka Kuc; Thomas Frauenheim; Thomas Heine

doi:10.1103/PhysRevLett.112.106102

Stabilization mechanism of ZnO nanoparticles by Fe Doping

Jianping Xiao, Agnieszka Kuc, Thomas Frauenheim, Thomas Heine

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

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 language	English
Article number	106102
Journal	Physical review letters
Volume	112
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevLett.112.106102
Publication status	Published - 2014 Mar 10

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1103/PhysRevLett.112.106102

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AB - 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.

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