Electronic structures of fully fluorinated and semifluorinated zinc oxide sheets

Yanli Wang; Yi Ding; Jun Ni; Siqi Shi; Chaorong Li; Jianjun Shi
May 2010
Applied Physics Letters;5/24/2010, Vol. 96 Issue 21, p213117
Academic Journal
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.


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