Tight-binding electronic band structure and surface states of Cuchalcopyrite semiconductors

Abstract

We report theoretical calculations of the electronic band structure and surface states of Cuchalcopyrite semiconductors. The systems under consideration are CuGaS2, CuAlSe2, and CuGaS2 doped with Cr. The calculations are carried out using semi-empirical Tight-Binding formalism. By reproducing the band gap of these systems obtained by ab-initio calculations we report the Tight- Binding parameters required for the band structure calculations.Wepresent bulk band structure calculations of the above mentioned semiconductors, and we analyze the (001) and (110) surface states of the corresponding semi-infinite semiconductors.