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

Using a first-principles generalized one-dimensional Ising model we have st udied the band structure and stability of two types of zinc-blende-based po lytype series: type-a GaInP2, and type-b CuInSe2. The interaction parameter s for the formation energy are found to be short range, while the convergen ce is slower for the band-gap and conduction-band energies of the type-a Ga InP2 polytypes. We predict that the CuAu-like phase can coexist in nominall y chalcopyrite CuInSe2 and CuInS2, while such coexistence is less likely in CuGaSe2. We also predict that type-II band alignment can exist between dif ferent ordered type-a GaInP2 polytypes, despite that the band alignment bet ween ordered and disordered GaInP2 are predicted to be type I. [S0163-1829( 99)51804-3].