Band Structure and Stability of Ternary Semiconductor Polytypes

Abstract

We have developed a first-principles generalized one dimensional Ising model to study the band structures and stabilities of two types of ternary zinc-blende-based polytype series: type-a GaInP 2 and type-b CuInSe 2 . We predict that the CuAu-like phase can coexist in nominally chalcopyrite CuInSe 2 . We also predict that type-II band alignment can exist between different ordered type-a GaInP 2 polytypes.