Doping of chalcopyrites by hydrogen

Kiliç, Ç; Zunger, Alex
September 2003
Applied Physics Letters;9/8/2003, Vol. 83 Issue 10, p2007
Academic Journal
First-principles total-energy calculations for hydrogen impurities in CuInSe[sub 2] (CIS) and CuGaSe[sub 2] (CGS) show that H[sup +] takes up the Cu–Se bond center position, whereas H[sup 0] and H[sup -] take up tetrahedral interstitial site next to In (in CIS) or Ga (in CGS). Hydrogen creates a negative-U center (i.e., H[sup 0] is never stable), with a (+/-) transition level at E[sub c]-0.39 eV in CIS, and E[sub c]-0.57 eV in CGS. However, once combined with the 2V[sub Cu][sup -]+III[sub Cu][sup 2+] complex, hydrogen forms shallower centers with transition levels at E[sub c]-0.15 eV in CIS, and E[sub c]-0.39 eV in CGS. We conclude that hydrogen could convert CIS to n type, but not CGS. © 2003 American Institute of Physics.


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