Structure of small II-VI semiconductor nanoparticles: A new approach based on powder diffraction

In many cases of nanostructures a better understanding of the optical, electronic, and catalytic properties is hindered by a lack of detailed structural knowledge of sufficient quality. This is in particular true for very small nanoparticles (< 5 nm) where quantum confinement effects play a dominant role. We introduce a novel method for the detailed structural analysis of such small nanoparticles, which includes not only the modeling of basic parameters like size, shape, and structure, but also allows to determine impurities and defects (like, e.g., stacking faults), stress and relaxation effects, etc. Distributions of basic parameters as the size distribution are also implemented by enabling ensemble averaging. Different examples obtained from CdS, ZnS and ZnO particles are presented and demonstrate the superiority of the new approach compared to simpler methods.