(0 0 1) Ideal-surface band structure for the series of Cu-based AIBIIIC2VI chalcopyrites

We use the surface Green's function matching method and a tight-binding Hamiltonian to calculate the (0 0 1)-surface electronic band structure and local density of states for the series of Cu-based AIBIIIC2VI chalcopyrites. We find four surface states in the optical gap energy region of s–p character and three surface states in the conduction band region of p-character. We show the trend of different characteristics within the series and analyze their quantitative behavior. We did not find frontier-induced semi-infinite medium states of non-dispersive character in the studied range of energy within the valence band as we found in the case of the (1 1 2) surface electronic band structure for CuInSe2CuInSe2.