Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the empirical pseudo-potential to calculate the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) as a function of shape and size of the quantum dots. Our studies explain the building up of the bulk band structure when the size of the dot is much larger than the bulk Bohr exciton radius. We present our investigations of HOMO–LUMO gap variation with size, for CdSe, ZnSe and GaAs quantum dots. The calculated excitonic energies are sensitive to the shape and size of quantum dots and are in good agreement with experimental HOMO–LUMO gaps for CdSe quantum dots. The agreement improves as experimentally observed lattice contraction is incorporated in pseudo-potential calculations for ZnSe quantum dots. Electronic structure evolution, as the size of quantum dot increases, is presented for CdSe, ZnSe and GaAs quantum dots.
Volume 43, 2020
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