Electronic structure of Mn-doped ZnS nanocrystals

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Abstract
The effects of the inclusion of manganese in small ZnS nanocrystals are investigated. Our calculation is based on a tight-binding model with renormalized parameters similar to those of the defect-molecule approach for substitutional transition-metal ions in semiconductors. The nanocrystals of Mn-doped ZnS were 1.1–3.6 nm. Their electronic and optical properties differed from bulk ZnS:Mn and ZnS nanocrystals. It is shown that in addition to confinement effects, doping enhances the energy gap.