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

Abstract

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 ${\mathrm{GaInP}}_{2}$ and type-b ${\mathrm{CuInSe}}_{2}.$ 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 ${\mathrm{GaInP}}_{2}$ polytypes. We predict that the CuAu-like phase can coexist in nominally chalcopyrite ${\mathrm{CuInSe}}_{2}$ and ${\mathrm{CuInS}}_{2},$ while such coexistence is less likely in ${\mathrm{CuGaSe}}_{2}.$ We also predict that type-II band alignment can exist between different ordered type-a ${\mathrm{GaInP}}_{2}$ polytypes, despite that the band alignment between ordered and disordered ${\mathrm{GaInP}}_{2}$ are predicted to be type I.