Abstract:
Chalcopyrites are ternary semiconductor compounds with successful applications in
photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite
showing promise. In this study, we use ab initio methods to study CuGaS2
, AgGaS2
, and CuGaSe2
chalcopyrites with a focus on their less studied solid solutions. We use density functional theory
(DFT) to study the effects that atomic configurations have on the properties of a solid solution and
we calculate the optical absorption spectra using a many-body perturbation theory. Our theoretical
simulations predict that excess of In and Se in the solid solutions leads to narrowing of the band
gap and to the broadening of the absorption spectra. Obtained results show promise for possible
photovoltaic applications, as well as developed methodology can be used for further study of other
promising chalcopyritic compounds.
