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

TL;DR

This study calculates the (100)-surface electronic band structure of Cu-based chalcopyrites using the SGFM method, revealing surface states and their trends across the series, with no Frontier Induced Semi-Infinite states found in the valence band.

Contribution

It provides detailed (100)-surface band structures and identifies surface states in Cu-based chalcopyrites, expanding understanding beyond previous (112) surface studies.

Findings

Four surface states in the optical gap region of s-p character

Three surface states in the conduction band region of p-character

No Frontier Induced Semi-Infinite states in the valence band range

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.