Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations

In the last few decades, aluminum nitride (AlN) and boron nitride (BN) have become a point of interest to many researchers and scholars from different disciplines around the world. Due to its attractive properties, AlN has been successfully used in various applications, starting from advanced ceramics materials, additive for grain size control in micro-alloyed steels, through optoelectronics and microelectronics, and finally to semiconductors. On the other hand, BN has broad applications in various fields, such as 2D material, lubricant material, superhard and semiconductor material as well as many others. This study focuses on the mixed AlN/BN compounds, in particular, boron-rich AlN and aluminum-rich BN systems, thus having the entire range of AlN/BN compositions. The special focus was on structural properties investigated using the hybrid B3LYP method. Important structural properties were investigated to offer novel technological and industrial applications of mixed AlN/BN materials.