Nanosegregated amorphous AlBN₂ alloy

Abstract

We use ab initio molecular dynamics simulations to create an amorphous AlBN₂ model and find that it consists of nanosegregated two-dimensional hexagonal BN-like and tetrahedral AlN-like domains. These domains are somewhat homogenously distributed in the network. There exist no chemical disorder and Al–B bonding. Amorphous AlBN₂ is a semiconductor having a theoretical band gap energy of ∼2.24 eV, larger than that of amorphous AlN and BN systems. This amorphous nitride might find some applications as an electronic material.

Keywords:

• Nitride
• amorphous semiconductors
• nanoscale

Acknowledgement

The calculations were run on TÜBİTAK ULAKBİM, High Performance and Grid Computing Center (TRUBA resources).