Variation in the structural and optical properties of CdSe/ZnS core/shell nanocrystals with ratios between core and shell radius

The structural and optical properties of CdSe/ZnS core/shell nanocrystals are studied using a combination of valence force field and sp3s⁎ empirical tight-binding model with the aim of studying the relative impacts of ratios (σ) between core and shell radius in the fixed volume. The control and tunability of the strain distribution, single-particle spectra, density of states, overlaps, oscillation strengths, excitonic states and radiative lifetimes by properly engineering structural ratios (σ) are mainly elucidated and quantified. The calculations highlight that the sensitivity of these physical properties with the aspect ratios (σ) is mainly presented. An excellent agreement with literature experiments is achieved from this model. The theoretical results shed light on to the electronic configuration of CdSe/ZnS core/shell nanocrystals and can enable the use of CdSe/ZnS core/shell nanocrystals for further feasible applications.