Nonlocal Model Pseudopotential Calculations of the Electronic Structure of AIIBVI (CdS, CdSe) Bulk Crystals and Nanocrystals

The band energy structure calculations have been performed for CdS and CdSe semiconductors as bulk crystals and nanosized crystals. These calculations are based on form factors of the model potential screened with Penn's expression for dielectric constant. The advantage of the method of model pseudopotential over conventional first principles approaches in the evaluation of the bandgap of bulk semiconductor crystal is shown. The calculated band structure parameters agree well with experimental values and results of other calculations.