First principles study of structural stability and electronic structure of CdS nanoclusters

TL;DR

This study uses first-principles density functional calculations to analyze the stability and electronic properties of CdS nanoclusters, revealing size-dependent behaviors and surface effects influencing their structure and band gap.

Contribution

It provides new insights into the stability and electronic structure of CdS nanoclusters, emphasizing the role of surface geometry and chemistry in their properties.

Findings

Stability of zinc blende vs. wurtzite structures depends on surface details.

Band gap varies non-monotonically with cluster size.

Results help interpret experimental observations of CdS nanoclusters.

Abstract

Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study reveals that the relative stability of the two available structures for CdS, namely zinc blende and wurtzite, depends sensitively on the details like surface geometry and/or surface chemistry. The associated band gap also exhibits non-monotonic behavior as a function of cluster size. Our findings may shed light on reports of experimentally observed structures and associated electronic structures of CdS nanoclusters found in the literature.