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30 August 2010 Ab initio study of group II-VI semiconductor nanocrystals
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The structures, densities of electronic states, and HOMO-LUMO gaps of surface-passivated ZnSe and CdTe nanocrystals are calculated using a first principles density functional pseudopotential method. The calculations are performed in real space without an explicit basis. The surfaces of the nanocrystals are passivated using fictitious partially charged hydrogen atoms. The value of the fractional charge is selected according to the type of covalent bond. The results of these calculations show that the fractional charge approach effectively removes the electronic states associated with the surface hydrogen atoms from the gap of group II-VI semiconductor nanocrystals. At the same time, the energies of the other electronic states are not significantly affected by the presence of partially charged hydrogen atoms on the nanocrystalline surface.
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Igor Vasiliev "Ab initio study of group II-VI semiconductor nanocrystals", Proc. SPIE 7758, Physical Chemistry of Interfaces and Nanomaterials IX, 77580N (30 August 2010);


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