Electronic structures of fully fluorinated and semifluorinated zinc oxide sheets

Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of fully fluorinated and semifluorinated ZnO sheets. We find the fully fluorinated ZnO sheet prefers a twist-chair conformation, which is a nonmagnetic semiconductor. While for the semifluorinated sheet, the F-center conformation is the most stable and exhibits half-metallic behavior. The half-metallicity is attributed to the decrease in the charge transfer from Zn to O atoms after fluorination, which leads to the partial occupancy of the O 2p orbitals and spin-polarization in the semifluorinated sheet. Our studies demonstrate that fluorination is an efficient route to tune the electronic structures of ZnO nanostructures. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3442506]