The effects of organisation, embedding and surfactants on the properties of cadmium chalcogenide (CdS, CdSe and CdS/CdSe) semiconductor nanoparticles

An overview of recent density-functional-based studies on the structure, surface structure and electronic and optical properties of CdS, CdSe and CdS/CdSe semiconductor nanoparticles is given. In particular, the effects of organisation, embedding and surfactants on the properties of these particles are discussed and illustrated by our own results and literature examples. The surface stabilisation by ligands, core/shell embedding or superstructure organisation combined with electronic structure stabilisation of these nanoparticles directly influences their properties: for stabilised nanoparticles a size-dependent decay of the lowest optical excitation energy towards the value of the bulk is found, as observed experimentally. (c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005.