Electronic structure of ZnO/ZnS core/shell quantum dots

We report here the results of our theoretical investigation on the electronic structure of ZnO/ZnS core/shell quantum dots (QDs) with special emphasis on the atomic charge distribution, electronic energy levels, HOMO–LUMO gap and their variation with thickness of the ZnS shell. We have also studied the possibility of tuning the electronic energy levels of ZnO/ZnS QDs by passivating the surface of the QDs with different ligands.