The Effects of Dangling Bonds on AlN Nanoribbons: A First-Principles Study

The effects of dangling bonds on electronic and magnetic properties for both zigzag AlN nanoribbons (ZAlNNRs) and armchair AlN nanoribbons (AAlNNRs) are studied by using first-principles calculations. Though ZAlNNRs or AAlNNRs terminated with H at both edges are nonmagnetic semiconductors, the results show that no H at the left side and no H at both edges cause magnetic metal for ZAlNNRs, but magnetic semimetal for ZAlNNRs with no H terminated at the right side, which open a way to design magnetic nanodevices based on AlNNRs. The AAlNNRs with unilateral hydrogen passivation or no H at both edges are still nonmagnetic semiconductors. ZAlNNRs with no H at the right side have a spin polarization value of 100 %, indicating these systems can be used to construct efficient spin-polarized transport devices.