Adjustable localized states in perfect and single C-chain doped zigzag AlN nanoribbons

Abstract

The localized feature of electronic states is often related to some interesting electronic properties in graphite‐like materials. We use the first principles calculations to investigate two important localized states, that is, flat‐band states and border states, in zigzag AlN nanoribbons (zAlNNRs). Our results indicate that both localized states can exist in zAlNNRs and the border states have a close relationship with electrical conductivity. It is found that the flat‐band states of perfect zAlNNRs result from edge N‐pz orbitals, while the border states of doped zAlNNRs are due to π/π* orbitals of C and Al/N atoms. These findings enrich our understanding on localized states in zAlNNRs, showing a potential application in functional nanodevices.

Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN

“…and furthermore the carrier mobility. Numerical calculation is performed by using the projector augmented wave method with the Perdew–Burke–Ernzerhof functional (PAW‐PBE), which has been extensively employed to study the properties of AlN nanostructures . The Gamma centered k‐mesh for the sheet is 45 × 26 × 1 and the energy cutoff for the plane‐wave basis is set to 500 eV.…”