Abstract
This paper reports first-principles investigations of structural and electronic properties of standard BN/GaN superlattices oriented following the (001), (110) and (111) axes using the full potential linear muffin-tin orbitals method (FPLMTO) in its plane wave approximation (PLW) which enables an accurate treatment of the interstitial regions. The choice of this method ensures the present work to be free from adjustable parameters and enabled us to perform a microscopic study. The results for BN/GaN superlattices with the three directions are investigated and compared. The electronic structure of bulks and also of (001), (110) and (111) growth axis SLs are calculated and it is shown that the (111) growth axis impacts the electronic structure, which indicates a great influence of the p-orbital.
•We have calculated the electronic properties of BN and GaN zinc-blende/zinc-blende superlattices.•General aspects concerned with (001), (110) and (111) oriented superlattices have been investigated.•The most important results are that all these systems exhibit direct or indirect bandgap.•The partial density of states for three directions are calculated.