Theoretical investigation on the effects of electric field on the electronic structure and spectroscopic properties of Zn6−xCdxS6 clusters as model systems of semiconductor quantum dots

Abstract

Herein, we report a computational study on the electronic structures and spectroscopic properties of the Zn6−xCdxS6 cluster as model systems of semiconductor quantum dots (QDs). Additionally, the influence of the electric field in their structural, vibrational, optical, and electronic properties is presented. This computational modeling strategy predicts a general trend to the changes induced by the electric field applied in the local structure of these QDs systems, highlighting the order–disorder effects on the surface states in the functional properties of Zn6−xCdxS6 clusters. Overall, the theoretical results are consistent with the experimental trends observed for these QDs systems.