Stabilization mechanism of ZnO nanoparticles by Fe doping

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.