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 GaInP2 and type-b CuInSe2. 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 GaInP2 polytypes. We predict that the CuAu-like phase can coexist in nominally chalcopyrite CuInSe2 and CuInS2, while such coexistence is less likely in CuGaSe2. We also predict that type-II band alignment can exist between different ordered type-a GaInP2 polytypes, despite that the band alignment between ordered and disordered GaInP2 are predicted to be type I. copyright 1999 The American Physical Society