Structural and electronic properties of Si/Ge nanoparticles

Results of a theoretical study of the electronic properties of (Si)Ge and (Ge)Si core-shell nanoparticles, homogeneous SiGe clusters, and GeSi clusters with an interphase separating the Si and Ge atoms are presented. In general, (Si)Ge particles are more stable than (Ge)Si ones, and SiGe systems are more stable than GeSi ones. It is found that the frontier orbitals, that dictate the optical properties, are localized to the surface, meaning that saturating dangling bonds on the surface with ligands may influence the optical properties significantly. In the central parts we identify a weak tendency for the Si atoms to accept electrons, whereas Ge atoms donate electrons.