Influence of distortion on the electronic band structure of CuInSe2

Abstract

We present a tight-binding calculation of the influence of distorsion on the bulk electronic structure of the chalcopyrite CuInSe2. We calculate the ideal case and then the effect of the inclusion of the distortions. We analyze our results in detail and conclude from a comparison with other work that the distortions must be included in the Hamiltonian to get a proper account of the electronic band structure. We use our new Hamiltonian to study the effect that both the tetragonal and the anionic distortion have on the (112) surface electronic band structure. We find this effect non-negligible.