(100) ideal-surface band structure for the series of Cu-based chalcopyrites

Abstract

We use the Surface Green Function Matching (SGFM) method and a tight-binding hamiltonian to calculate the (100)-surface electronic band structure and local density of states of the series of Cu-based A^{I}B^{III}C2^{VI} 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 trends of different characteristics within the series by means of figures and tables so that the quantitave behavior can be evaluated as well. We did not find Frontier Induced Semi-Infinite states of non-dispersive character in the studied range of energy within the valence band as we found in the case of the (112) surface electronic band structure for CuInSe2.