Surface passivation method for semiconductor nanostructures

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Abstract
A common problem in modeling the electronic structure of quantum dots is the construction of a passivating agent, which can be used to render the surface of the dot electronically inert. We demonstrate that fictitious, “hydrogenlike” pseudoatoms may be used for surface passivation for II-IV and III-V semiconductor nanostructures. Using pseudopotentials constructed within density functional theory, we provide a recipe for the construction of these passivating atoms and provide physically motived criteria for obtaining an optimal passivation. To establish the validity of this approach, we apply our procedure to passivate GaAs quantum dots.

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