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We perform an exhaustive theoretical study of the phase diagram of Cu-Ibinaries, focusing on Cu-poor compositions, relevant for p-type transparentconduction. We find that the interaction between neighboring Cu vacancies isthe determining factor that stabilizes non-stoichiometric zincblende phases.This interaction leads to defect complexes where Cu vacancies alignpreferentially along the [100] crystallographic direction. It turns out thatthese defect complexes have an important influence on hole conductivity, asthey lead to dispersive conducting $p$-states that extend up to around 0.8 eVabove the Fermi level. We furthermore observe a characteristic peak in thedensity of electronic states, which could provide an experimental signature forthis type of defect complexes.

Stable ordered phases of cuprous iodide with complexes of copper vacancies