First-principles investigation of polytypic defects in InP.

In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable Wurtzite phase, with an emphasis on the rotational twin plane defect, which forms due to the polytypic nature of InP. We found that the transition of the band structure across the interface is anisotropic and lasts 7 nm (3.