Water adsorption on ZnO(101̄0): The role of intrinsic defects
Department of Physics and Astronomy, Uppsala University - Uppsala, 75121, Sweden, EU
2 BCCMS, University of Bremen - Am Fallturm 1, 28359, Bremen, Germany, EU
3 Department of Materials and Engineering, Royal Institute of Technology (KTH) - Stockholm, 10044, Sweden, EU
Accepted: 28 November 2011
Density functional theory (DFT) calculations have been performed to investigate the interaction of water molecules with bare and defective surfaces. We show that at high coverages water molecules avoid adsorption close to defect sites, whereas at low coverages adsorption on defective surfaces show a similar adsorption pattern to those adsorbed on the defect-free surface, adsorbing in a molecular fashion. Finally we show that the electronic structure of the defective non-polar surface is not much affected by the adsorption of water, with exception of the O-defect surfaces.
PACS: 73.20.At – Surface states, band structure, electron density of states / 73.20.Hb – Impurity and defect levels; energy states of adsorbed species / 73.61.Ga – II-VI semiconductors
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