Attracting shallow donors: Hydrogen passivation in (Al,Ga,In)-doped ZnO

The hydrogen interstitial and the substitutional Al-Zn, Ga-Zn, and In-Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen.