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Five possible adsorption structures considered for the fluorinated single layers . The dashed lines present the supercell employed for our calculations.
(a) Formation energies calculated for the fluorination of the BN and ZnO single layers. The data points for the and states are not shown, because they are not stable. (b) Relaxed ground-state structures of the fluorinated (b) BN and (c) ZnO single layers, where the grey, dark, and small white balls refer to the B (Zn), N (O), and F atoms, respectively. (c) Relaxed ground-state structure of the fluorinated ZnO single layer, where the pink, blue, and sapphire balls refer to the Zn, O, and F atoms, respectively.
Spin density maps calculated for the fluorinated single layers of (a) BN and (b) ZnO.
Plots of the band dispersion and the projected density of states calculated for the fluorinated BN single layer in (a) and (b), and the fluorinated ZnO single layer in (c) and (d).
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