Electronic Structures of AlGaN2 Nanotubes and AlN-GaN Nanotube Superlattice

Hui Pan; Yuan Ping Feng; Jianyi Lin

doi:10.1021/ct7003116

Electronic Structures of AlGaN2 Nanotubes and AlN-GaN Nanotube Superlattice

J Chem Theory Comput. 2008 May;4(5):703-7. doi: 10.1021/ct7003116.

Authors

Hui Pan¹, Yuan Ping Feng¹, Jianyi Lin¹

Affiliation

¹ Department of Physics, National University of Singapore, 2 Science Drive 2, Singapore 117542, and Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore 627833.

PMID: 26621085
DOI: 10.1021/ct7003116

Abstract

The electronic properties of single-wall AlGaN2 nanotubes were investigated using first-principles calculations and generalized gradient approximation. All AlGaN2 nanotubes considered are semiconductors, but their band structures depend on their chirality and size due to curvature effect and symmetry. The zigzag AlGaN2 nanotubes are direct band gap semiconductors, while armchair AlGaN2 nanotubes are indirect band gap semiconductors. The calculations on the electronic properties of AlN-GaN nanotubes superlattice show that the band gap engineering can be realized by changing the composition of the AlN-GaN nanotubes superlattice.