The interface effect on the band offset of semiconductor nanocrystals with type-I core–shell structure

Abstract

In order to pursue the interface effect on the band offset of the semiconductor nanocrystals with the type-I core–shell structure, we have established a theoretical model to elucidate the underlying mechanism based on the atomic-bond-relaxation consideration and continuum mechanics. It was found that the size-dependent interface bond-nature-factor of the core–shell nanocrystals can be deduced on the basis of the proposed model. Taking the typical CdSe–ZnSe nanostructure as an example, we showed that the theoretical results were consistent with the experimental observations. These investigations provided a useful guide in opening up the possibility to engineer nanodevices with special optoelectronic properties.