Atomic Positional Versus Electronic Order in Semiconducting ZnSe Nanoparticles

Abstract

Size-controlled ZnSe nanoparticles with high extents of atomic positional order are shown to exhibit large size-dependent variations in their local electronic environments. Solid-state ;{77}Se and ;{67}Zn NMR spectra reveal increasingly broad distributions of ;{77}Se and ;{67}Zn environments with decreasing nanoparticle sizes, in contrast with high degrees of atomic positional order established by transmission electron microscopy and x-ray diffraction. First-principles calculations of NMR parameters distinguish between atomic positional and electronic disorder that propagate from the nanoparticle surfaces and yield insights on the order and disorder present.