In this presentation I will present how the redox level alignment at the water/semiconductor interface is strongly dependent on the structure and bonding characteristics of the water molecules at the interface. In particular, results will be shown for water at the GaN non polar (10-10) surface, and at the GaN/ZnO solid solution equivalent surface. For both cases, a difference in the dissociation structure of the water molecules at the interface will be shown to be an important factor on determining the alignment of the bulk and surface homo/lumo levels. I will also present our preliminary results on the alignment at polar surfaces, in particular on (100) PbTiO3 ferroelectric surfaces, showing how the ferroelectric polarization can be used as a control parameter to modify the location of the water homo/lumo levels with respect to the bulk semiconductor edges.

Water structure and redox level alignment at the water/semiconductor interface from first principles

246th National Meeting (2013)

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