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- W4308448048 abstract "From a theoretical point of view, surface passivation of semiconductors can be handled with the inclusion of hydrogen-like complex pseudopotentials. In this work, we show that the two components of such potentials are not spherical and that they correspond to different multipole electric moments of the passivant atom. In particular, we find that the real part of the complex pseudopotential behaves like a quadrupole and has an angular dependence. We show that disregarding the multipole description may lead to the occurrence of surface-localized virtual states between the conduction and valence bands. The multipole moments are identified according to their dependence upon the distance in real space. The effectiveness of our complex-pseudopotential passivation is demonstrated by calculating the band-gap energy of quantum wires and quantum slabs along different orientations for different materials (GaAs, AlAs, CdSe, Ge, and Si). Our derivation constitutes an improvement to the pseudopotential method and a more physically accurate description of passivants, whose real component has been treated as a spherically symmetric quantity." @default.
- W4308448048 created "2022-11-12" @default.
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- W4308448048 date "2022-12-01" @default.
- W4308448048 modified "2023-09-27" @default.
- W4308448048 title "Multipole moment description of passivants and complex pseudopotentials for semiconductor surfaces" @default.
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- W4308448048 doi "https://doi.org/10.1016/j.cocom.2022.e00765" @default.
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