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We report a numerical study of the effect of interface alloying and band alignment on the Auger recombination processes of core/shell nanocrystals. Smooth interfaces are found to suppress Auger recombination, the strength of the suppression being very sensitive to the core size. The use of type-II structures constitutes an additional source of suppression, especially when the shell confines electrons rather than holes. We show that 'magic' sizes leading to negligible Auger recombination [Cragg and Efros, Nano Letters 10, 313 (2010)] should be easier to realize experimentally in nanocrystals with extended interface alloying and wide bandgap. [ABSTRACT FROM AUTHOR]

The main characteristic strain trends in free-standing II-VI wurtzite semiconductor nanorods coated with a few-monolayers shell are reported. Calculations for different aspect ratios and shell thicknesses show that these are key factors for the strength of strain components that can even change their sign. Strain in core-shell nanorods with few monolayers coating is strong and qualitatively different from that of buried dots. Hexagonal symmetry compared to cubic and isotropic approximations reveals that, with the appropriate parameters, isotropic strain mimics very well the strain distributions of wurtzite core-shell nanorods. [ABSTRACT FROM AUTHOR]

We propose a simplified and computationally feasible model accounting for the dielectric confinement in arbitrarily shaped many-electron quantum dots, within the local spin density approximation. The model yields quite a good agreement with full configuration interaction calculations including exact dielectric confinement. The model is used to study the influence of the dielectric confinement on the electronic charge distribution of elongated quantum dots in the low density regime. [ABSTRACT FROM AUTHOR]

Delocalized image surface states in free-standing hollow silica nanospheres populated with one or two electrons or an exciton are theoretically predicted for a wide range of internal radii and shell thicknesses. The driving force building up these surface states is the image self-polarization potential originating from the dielectric mismatch between the nanoshell and the surrounding air. The surface states are localized in a spherical crown beyond the nanoshell border. The transition from volume to surface state will then have to overcome the spatial confining potential barrier of the nanoshell. Owing to the different spatial confining barriers of electrons and holes in the silica nanoshell, electron but no hole density can be concentrated in surface distributions. The self-polarization potential looks like a double well potential, each well located just beyond the nanoshell border, with the internal well deeper than the external one, so that an excess carrier is attracted more strongly by the inner interface. This leads the electron density of a surface state to be located mainly in the internal surface of the hollow nanosphere. The shorter the inner nanoshell radius is, the stronger the binding of the excess electron to the surface will be. The volume/surface ground state phase diagrams of the one-electron, two-electron, and exciton systems have been calculated. All three diagrams are quite similar, thus revealing the monoelectronic character of the driving force for the transition from volume to surface states. [ABSTRACT FROM AUTHOR]

A consistent extension of local spin density approximation (LSDA) to account for mass and dielectric mismatches in nanocrystals is presented. The extension accounting for variable effective mass is exact. Illustrative comparisons with available configuration interaction calculations show that the approach is also very reliable when it comes to account for dielectric mismatches. The modified LSDA is as fast and computationally low demanding as LSDA. Therefore, it is a tool suitable to study large particle systems in inhomogeneous media without much effort. [ABSTRACT FROM AUTHOR]

What is the optimum way of describing the age-specific fertility pattern by mathematical functions? We propose a parametric fitting model, based on a mixture of Weibull functions, which performs well for countries where the fertility curve shows a non-traditional pattern. We also consider a simplified version of this model with a reduced number of parameters that can be applied to fit fertility curves in countries where the fertility pattern exhibits a classical shape. To test the new model, fertility curves for a range of countries and years are fitted empirically. The results show that both versions of the new model outperform existing procedures in most cases. [ABSTRACT FROM PUBLISHER]