Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing

Abstract

Contrary to other semiconductor alloys, incorporation of Ag into CuGaSe2 increases the bandgap, even though the lattice expands, and the Ga–Se bond length is theoretically predicted to decrease rather than increase. Herein, we experimentally confirm this peculiar bond length dependence of (Ag,Cu)GaSe2 using x-ray absorption spectroscopy. We further model the different anion displacements and estimate that their combined contribution to the bandgap bowing is close to zero. These findings differ from those for Cu(In,Ga)Se2 and demonstrate the diversity of chalcopyrite alloys and their properties.