Tetrahedral Amorphous Boron Nitride: A Hard Material

Abstract

We generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration is almost free from chemical disorder and consists of about 20% coordination defects, similar to tetrahedral (diamond-like) amorphous carbon. Its theoretical band gap energy is about 2.0 eV, less than 4.85 eV estimated for cubic BN. The bulk modulus and Vickers hardness of tetrahedral amorphous BN are computed as 206 GPa and 28-35 GPa, respectively. Based on these findings, we propose that tetrahedral noncrystalline BN can serve as electronic and hard materials as well.