Atomistic tight-binding computations of the electronic properties of ZnSe/ZnS core/shell nanocrystals under applied electric field

The effect of applied electric field on the electronic properties of spherical ZnSe/ZnS core/shell nanocrystals of experimentally relevant size is investigated by the atomistic tight-binding theory. Using this model, the calculations show that a range of electronic properties, including the single-particle spectra, atomistic characters, charge densities, excitonic energies, ground-state coulomb energies, overlaps of the electron and hole wave functions and oscillation strengths, all depend on the strengths of the applied electric field. The spatial distributions of the electron and hole wave functions are induced by the applied electric field. The analysis demonstrates a clear manipulation of the electronic properties of ZnSe/ZnS core/shell nanocrystals by introducing and varying the applied electric field strengths. According to the comprehensive investigations, I suppose that these atomistic computations will be of prospective help for experimental works concentrated on the new optoelectronic devices based on the applied electric field.