Hexagonal nanosheets in amorphous BN: A first principles study

• Amorphous boron nitrite (a-BN) has predominantly sp2 bonding.
• The interconnecting hexagonal rings yield nanosheets.
• Cage or capsule-like nanostructures might exist in a-BN.

Amorphous boron nitrite is modeled by means of first principles molecular dynamics simulations and found to be almost chemically ordered in a stark contrast to the previous predictions. Its average coordination number is 2.97. The main building unit of the amorphous network is hexagonal rings as in the most stable boron nitrite phase but chain-like structures and tetragonal-like rings also exist in amorphous network. The model consists of partially hexagonal nanosheets and hence it is not entirely disordered. Amorphous boron nitrite has a band gap energy of about 2.0 eV.