| Issue |
EPL
Volume 97, Number 1, February 2012
|
|
|---|---|---|
| Article Number | 17014 | |
| Number of page(s) | 5 | |
| Section | Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties | |
| DOI | https://doi.org/10.1209/0295-5075/97/17014 | |
| Published online | 03 January 2012 | |
Water adsorption on ZnO(101̄0): The role of intrinsic defects
1
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
a
thanayut.kaewmaraya@physics.uu.se
Received:
7
September
2011
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
© EPLA, 2012
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