Structural and electronic properties of single-walled AlN nanotubes of different chiralities and sizes

• Published in: Journal of physics. Condensed matter Vol. 18; no. 33; pp. S2045 - S2054
• Main Authors: Zhukovskii, Yu F, Popov, A I, Balasubramanian, C, Bellucci, S
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Bristol IOP Publishing 23.08.2006; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Physics; Structure of solids and liquids; crystallography; Blende structure; Charge separation; Nanostructures; Electronic density of states; Singlewalled nanotube; Electronic structure; Chirality; Aluminium nitrides; Size effect; Density functional method; Wurtzite structure; Microstructure; Curvature
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/18/33/S20

Four models of single-walled AlN nanotubes (NTs), which possess (i) two different chiralities (armchair or zigzag type) and (ii) two different uniform diameters for both types of NTs (1 or 6 nm) have been constructed, in order to analyse the dependence of their properties on both morphology and thickness. Periodic one-dimensional (1D) DFT calculations performed on these models have allowed us to analyse how the chirality and curvature of the NT change its properties as compared to both AlN bulk with either wurtzite or zinc-blende structures and their densely packed surfaces. We have found that the larger the diameter of the AlN NT, the smaller the width of its bandgap, the strengths of its bonds and the charge separations in them. This confirms the recent experimental finding of the possibility to adjust electronic properties in ultimate nanoscale optoelectronic devices produced from AlN and other group III nitrides.