Comparative Study on the Structural and Electric Properties of Pristine and Transition Metals (V, Nb, Ta) Doped Gallium Nitride Nanotube: A DFT Investigation

In recent times, researchers have shown high interest in Gallium Nitride nanotubes due to their remarkable characteristics owing to their reduced dimension and quantum size confinement. In this research, the comprehensive investigation of the influence of transition metals- V, Nb, Ta on Ga
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nanotube has been performed using the Density Functional Theory (DFT) employing hybrid functional B3LYP along with LanL2DZ basis set in the Gaussian 09 program. For the whole investigation, two distinct positions for doping with TMs have been taken into account to observe alterations in various structural and electrical properties of nanotubes. From the analyses, it has been observed that among these dopants, the Ga atom replaced by the Ta dopant significantly influences the physicochemical properties of the Ga
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nanotube. Among all doped nanotubes, Ga
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-Ta exhibits the highest binding energy (-4.86 eV) and a favorable bond length of 1.91 Å indicating its feasibility in the technological industry. Also, the analyses of other electric and thermodynamic properties support the former conclusion of the potentiality of the Ga
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-Ta nanotube as a promising material for sustainable technology.