Abstract
The hollow spheroid (HS) (ZnO)m QDs are computationally designed and optimized using DFT method. Again the optimized structures doped with F and La-dopant in each QD structures were also calculated by the same DFT method. The partial density of states (PDOS) for the F and La-doped (ZnO)m QDs were calculated and found that the La-doped bands are highly mixed with (ZnO)m QDs than the F-doped bands. The study of the excitation spectra shows that there is a blue shift in the undoped (ZnO)m QDs and clear red shifts in the F-doped and La-doped (ZnO)m QD structures. It is found that the F-doped (ZnO)m QDs have more energy gap than the La-doped (ZnO)m QDs in the calculation of HOMO-LUMO gap of the studied QDs. The electrostatic potential surface around the optimized F and La-doped (ZnO)m QDs were plotted and the result showed the potential on the surface with positive and negative surfaces.
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