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Atomic and Electronic Properties of Realizable Size Single-Crystal GaN Nanotubes by First Principles

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We studied the diameter and wall thickness dependent atomic and electronic properties of practical size single-crystal GaN nanotubes using first principle calculations. Single-crystal GaN nanotubes are similar to the hexagonal GaN nanowires, grown in the [0001] direction with [10–10] facets, except there is an axial hexagonal void in them. We first demonstrated that the atomic and electronic properties of these tubes are mainly determined by the thickness of their wurtzite walls; and their diameters have negligible effects. Then, considering the individual walls of GaN nanotubes in two-dimensional slab calculations we examine the bond distances, formation energy, band gap, effective electron mass and the evolution of electronic density of the states as a function of thickness for unsaturated and hydrogen-saturated slabs of GaN. Calculations revealed that the unsaturated dangling bonds at the surfaces induce defect states in the band gap region of unsaturated tubes. Therefore, regardless of diameter and wall thickness, their band gaps are always smaller than that of the bulk GaN. However, the band gaps of the hydrogen-saturated tubes are found to be amplified with respect to bulk GaN. The amplification in the band gaps as a function of wall thickness in the range of 5.6–16.9 Å and 16.9–28.1 Å scales with a factor of 1/d 0.9281 and 1/d 1.769, respectively. Our results show that, regardless of diameter, hydrogen saturated single-crystal GaN tubes with the wall thickness as small as 28.1 Å would be stable and they would have a noticeably larger band gap with respect to the band gap of bulk GaN.
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Document Type: Research Article

Publication date: 2011-09-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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