Band Gap Analysis of Zigzag Shaped Hydrogen Passivated GaN Nanotubes
The present paper discuss the density functional theory based stability as well as band gap analysis of zigzag shaped GaN nanotubes (n = 2–16, m = 0) with hydrogen passivation effect. Total energy minimization has been performed to optimize the bond length of the nanotubes. The stability of the nanotubes have been analysed in terms of binding energy, confirms that the 16, 0 GaNNT is the most stable. The study concludes that except at tube indices (4, 0) all other tube indices show direct band gap varying in the range 0.97–2.83 eV as a function of tube diameter. Study also observes that the hydrogen passivation in nanotubes GaNNT decreases the band gap.
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Document Type: Research Article
Publication date: April 1, 2015
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