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

TL;DR

This paper uses tight-binding models to accurately predict how the electronic band gap varies with size in II-VI semiconductor nanocrystals, matching experimental data across a wide size range.

Contribution

It applies a consistent tight-binding approach to compute size-dependent electronic structures of II-VI nanocrystals, providing a quantitative match with experiments.

Findings

Excellent agreement with experimental band gap data

Validates tight-binding parametrization for nanocrystal size variation

Provides detailed electronic structure evolution with size

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 {\AA} in diameter. A comparison with available experimental results from the literature shows an excellent agreement over the entire range of sizes.