First-principles calculations to investigate structural, electronic and optical properties of BN by inserting an ultrathin XY(X = B, Al and Y= Bi, P, N) layer to form short-period (XY)1/(BN)1 superlattice

This study focuses on investigating the structural, electronic and optical properties of BN using first-principles analysis. To form a zinc-blende superlattice oriented following (001), (111), an ultrathin XY layer (where X = B, Al and Y = Bi, P, N) is inserted into the BN structure, using the full potential linear muffin-tin orbitals method (FPLMTO) within generalized gradient approximation (GGA96). Electronic structure analysis confirms that these compounds exhibit semiconductor behavior when oriented along the (001) axis with a direct (AlN)1/(BN)1 and indirect difference for the two other SLs. The analysis of the partial density of states reveals a significant influence of nitrided materials, such as BN, which can be attributed to the strong sp hybridization of N atoms. Furthermore, the dielectric functions, refractive index, and calculated absorption spectra of the (001) oriented superlattices demonstrate their potential for various technological applications in infrared and visible emission. We have found that our calculated values were in good agreement with those in the literature. In contrast, the (111) oriented systems exhibit semi metallic behavior. No experimental or theoretical studies have been conducted on the properties of (111)-oriented superlattices (SLs) composed of (BBi)1/(BN)1, 1 /(BN) 1 , (BP)1/(BN)1 1 /(BN) 1 and (AlN)1/(BN)1. 1 /(BN) 1 . So, this theoretical study provides valuable insight that can help in experimental measurements.