Abstract
The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent CdnSemSp nanoclusters (up to n = 6) is studied using density functional theory/time-dependent density functional theory (DFT/TDDFT). The computed results for ground (S0) and excited (S1, S2, S3) 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 Cd4SemSp clusters, as nonlinear optically active quantum dots (QDs).
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Rana, M., Chowdhury, P. Studies on Size Dependent Structures and Optical Properties of CdSeS Clusters. J Clust Sci 31, 1111–1121 (2020). https://doi.org/10.1007/s10876-019-01719-0
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DOI: https://doi.org/10.1007/s10876-019-01719-0