Electronic structure of nanocrystal quantum-dot quantum wells

The electronic states of CdS/CdSe/CdS colloidal nanocrystal quantum-dot quantum wells are studied by large-scale pseudopotential local density approximation (LDA) calculations. Using this approach, we determine the effects of CdS core size, CdSe well thickness, and CdS shell thickness on the band-edge wave functions, band-gap, and electron-hole Coulomb interactions. We find the conduction-band wave function to be less confined to the CdSe well layer than predicted by k(.)p effective-mass theory, which accounts for the previous underestimation of the electron g factor.