Atomic positional versus electronic order in semiconducting ZnSe nanoparticles

Phys Rev Lett. 2009 Sep 25;103(13):136802. doi: 10.1103/PhysRevLett.103.136802. Epub 2009 Sep 24.


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.