Studies on Size Dependent Structures and Optical Properties of CdSeS Clusters

Meenakshi Rana; Papia Chowdhury

doi:10.1007/s10876-019-01719-0(0123456789().,-volV)(0123456789,-().volV)

paper

Studies on Size Dependent Structures and Optical Properties of CdSeS Clusters

arXiv:2011.03939 · doi:10.1007/s10876-019-01719-0(0123456789().,-volV)(0123456789,-().volV)

Abstract

The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent Cd $_{n}$ Se $_{m}$ S $_{p}$ nanoclusters (up to n=6) is studied using density functional theory/time-dependent density functional theory (DFT/TDDFT). The computed results for ground (S $_{0}$ ) and excited (S $_{1}$ , S $_{2}$ , S $_{3}$ ) states are experimentally verified through UV-Vis spectroscopy. Computed ab initio results suggest that CdSeS clusters are significantly more hyperpolarizable compared to CdX (X= S, Se, Te) clusters. Structure dependent response properties are also observed, especially for n>3. Larger hyperpolarizabilities ( $β$ and $γ$ ), charge variation and orbital analysis establish Cd $_{4}$ Se $_{m}$ S $_{p}$ clusters, as nonlinear optically active quantum dots (QDs).

Optical properties of size dependent CdSeS QDs have been studied