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

Abstract

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 Å 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.