Evolution of the electronic structure with size in II-VI semiconductor nanocrystals

摘要

In order to provide a quantitatively accurate description of the band gapvariation with sizes in various II-VI semiconductor nanocrystals, we make useof the recently reported tight-binding parametrization of the correspondingbulk systems. Using the same tight-binding scheme and parameters, we calculatethe electronic structure of II-VI nanocrystals in real space with sizes rangingbetween 5 and 80 {\AA} in diameter. A comparison with available experimentalresults from the literature shows an excellent agreement over the entire rangeof sizes.