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| Paper IPM / Physic / 13140 |
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Core/shell structure of ZnO nanowires coated with a monolayer of TiO2 is investigated using Density
Functional Theory (DFT). The electronic states of the semiconductor is calculated and compared before
and after coating of the TiO2 monolayer on a ZnO [101 0] surface. The effect of TiO2 coating induce
surface states changes and shifts the conduction and valence band edges to higher energies. Our results, in
qualitative agreement with the experimental work of Matt Law et al. (J. Phys. Chem. B, 110, 22652), show
an increase in open circuit voltage and a decrease in short circuit current in ZnO/TiO2 core shell dye
sensitized solar cells. Regarding the semiconductor density of states (DOS), TiO2 coated ZnO have more
conduction band acceptor states and lower electronic back recombination in agreement with experimental
results. Surface dipoles are attributed to changes of the local density of states of the surface. This method
can be used for more investigation of starting effects of semiconductor interface and helps the study of
surface states and their physical origin in dye sensitized solar cells.
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