Electronic structure for the series of Cu based chalcopyrites of the CuInM$_{2}^{VI}$ type

Abstract

In this paper we study the electronic band structure for the series of Cu-based chalcopyrites CuInM$_{2}^{VI}$ with M$^{VI}$= S,Se,Te. We use the tight-binding method and obtain the tight-binding parameters in such a way that we fit the experimental gap value for the whole series of Cu-based chalcopyrites. Chalcopyrites can deviate from the ideal symmetry in two ways: tetragonal deformation and anionic distortion. In this paper, we calculate the ideal configuration and the effect of anionic distortion. Our calculation can be used further to obtain surface, interface and superlattice electronic band structures using the Surface Green's Function Matching Method in a straightforward way.