Influence of distortion on the electronic band structure of CuInSe2

TL;DR

This paper investigates how structural distortions affect the electronic band structure of CuInSe2 using tight-binding calculations, emphasizing the importance of including distortions for accurate modeling and analyzing their impact on surface states.

Contribution

It introduces a new Hamiltonian that incorporates distortions and demonstrates their significant influence on bulk and surface electronic structures of CuInSe2.

Findings

Distortions significantly alter the electronic band structure.

Including distortions in the Hamiltonian yields more accurate results.

Surface electronic states are affected by tetragonal and anionic distortions.

Abstract

We present a tight-binding calculation of the influence of distorsion on the bulk electronic structure of the chalcopyrite CuInSe2. We calculate the ideal case and then the effect of the inclusion of the distortions. We analyze our results in detail and conclude from a comparison with other work that the distortions must be included in the Hamiltonian to get a proper account of the electronic band structure. We use our new Hamiltonian to study the effect that both the tetragonal and the anionic distortion have on the (112) surface electronic band structure. We find this effect non-negligible.