Investigation of the structural and electronic properties of quantum well superlattices made of CuCl, CuBr and CuI

This paper reports first principle investigations of structural and electronic properties of both bulk and superlattice (SL) systems of cuprous halides. The obtained structural data for bulks compare well with literature, while data for SL are not compared because it is unavailable (to our knowledge). The electronic structure of bulks and also of (0 0 1) and (1 1 0) growth axis SLs are calculated and it is shown that at the reverse of the IV–IV and III–V systems, the (1 1 0) growth axis impacts the electronic structure, which indicates a great influence of the d-orbital.