TY - JOUR
T1 - Stabilization mechanism of ZnO nanoparticles by Fe Doping
AU - Xiao, Jianping
AU - Kuc, Agnieszka
AU - Frauenheim, Thomas
AU - Heine, Thomas
PY - 2014/3/10
Y1 - 2014/3/10
N2 - 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.
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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U2 - 10.1103/PhysRevLett.112.106102
DO - 10.1103/PhysRevLett.112.106102
M3 - Article
AN - SCOPUS:84896371603
VL - 112
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 10
M1 - 106102
ER -