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

Abstract

In order to provide a quantitatively accurate description of the band-gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk systems. Using the same tight-binding scheme and parameters, we calculate the electronic structure of II-VI nanocrystals in real space with sizes ranging between 5 and $80\mathrm{\AA{}}$ in diameter. A comparison with available experimental results from the literature shows an excellent agreement over the entire range of sizes.