Electronic structures and stability of double-walled armchair and zigzag AlN nanotubes

Aluminum-Nitride nanotubes (AlNNTs) are more proper than carbon nanotubes (CNTs) for special applications in Nano electronic and optoelectronic devices. In this work, the stability and electronic properties of double-walled Aluminum-Nitride nanotubes (DWAlNNTs) based on density functional theory (DFT) have investigated. The calculation have performed on the armchair (5,5)@(n,n) and (6,6)@(n, n) DWAlNNTs with (n = 8 to16) and the zigzag (6,0)@(n,0) and (5,0)@(n,0) with (n = 11 to 19). The stability calculation of DWAlNNTs shows that the armchair and the zigzag DWAlNNTs with difference chirality of 7, (n,n)@(n + 7, n + 7) and 12, (n,0)@(n + 12,0) and inter-wall distance of 6 angstrom are the most stable structures. Moreover, it is revealed that the value of the bandgap increases by increasing inter-wall distances and the bandgap of DWAlNNTs is smaller than that of their single-walled nanotubes. Our results show that the band gap and the stability of AlNNTs are modified by changing the diameter, which is widely application in optoelectronic devices.

Automated summary

In this study, the stability and electronic properties of double-walled Aluminum-Nitride nanotubes were investigated using density functional theory, revealing the most stable structures and the increased bandgap with increasing inter-wall distances.