First-principles total-energy calculations for hydrogen impurities in (CIS) and (CGS) show that takes up the Cu–Se bond center position, whereas and take up tetrahedral interstitial site next to In (in CIS) or Ga (in CGS). Hydrogen creates a negative-U center (i.e., is never stable), with a transition level at in CIS, and in CGS. However, once combined with the complex, hydrogen forms shallower centers with transition levels at in CIS, and in CGS. We conclude that hydrogen could convert CIS to type, but not CGS.
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