Abstract
The surface passivation of semiconductors on different surface orientations results in vastly disparate effects. Experiments of GaAs/poly(3,4-ethylenedioxythiophene/indium tin oxide solar cells show that sulfur passivation results in threefold conversion efficiency improvements for the GaAs (100) surface. In contrast, no improvements are observed after passivation of the GaAs (111B) surface, which achieves 4% conversion efficiency. This is explained by density-functional theory calculations, which find a surprisingly stable (100) surface reconstruction with As defects that contains midgap surface states. Band structure calculations with hybrid functionals of the defect surface show a surface state on the undimerized As atoms and its disappearance after passivation.
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