Abstract
Boron Nitride (BN) ceramics have good mechanical-strength, optical properties and excellent thermal stability. Due to its advantageous properties, BN has broad applications in ultra-hard semiconductor-based optoelectronic technologies. Herein, the effect of mono- and divacancies on the structural, electronic, magnetic, optical, and mechanical properties of BN crystallizing in hexagonal (h-BN), zinc blende (c-BN), and wurtzite Boron Nitride has been examined in detail using first principles-based calculations. We find that VB and VN vacancies change the electronic structure, shown by localized states near the Fermi level. While the divacancy produces more new states above the Fermi level. We also notice that BN system with VN had an n-type semiconductor while VB vacancies have an opposite trend that could stabilize BN well and reflect a p-type semiconductor with a largest hole mobility and a good electrical conductivity. Besides, mono- and divacancies induce ferromagnetism in the BN. The maximum total magnetic moment for the BN vacant system is 2.00 mu B in case of 2-Boron vacancy configuration. This finding opens also the doors for spintronic applications. Optical and mechanical properties reveal that BN systems are promising materials for the next-generation electronics. Finally, this study paves the way for BN nanoribbon production and its use as functional semiconductors with a wide range of applications in optoelectronics and spintronics.