Band structure and stability of zinc-blende-based semiconductor polytypes

Using a first-principles generalized one-dimensional Ising model we have studied the band structure and stability of two types of zinc-blende-based polytype series: type-a GaInP{sub 2} and type-b CuInSe{sub 2}. The interaction parameters for the formation energy are found to be short range, while the convergence is slower for the band-gap and conduction-band energies of the type-a GaInP{sub 2} polytypes. We predict that the CuAu-like phase can coexist in nominally chalcopyrite CuInSe{sub 2} and CuInS{sub 2}, while such coexistence is less likely in CuGaSe{sub 2}. We also predict that type-II band alignment can exist between different ordered type-a GaInP{sub 2} polytypes, despite that the band alignment between ordered and disordered GaInP{sub 2} are predicted to be type I. {copyright} {ital 1999} {ital The American Physical Society}