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Atomic‐Ordering‐Induced Modulated Properties of Zigzag ZnTe Nanotubes

Monoj Das, Somnath Chowdhury, Bikash Chandra Gupta

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Abstract

In this work, zigzag ZnTe nanotubes of various diameters are constructed from a ZnTe sheet and are optimized geometrically through density functional theory based energy minimization calculations. The energetically optimized nanotubes are then used to examine their electronic properties. It is found that the band gap of a nanotube may be adjusted over a wide range from 0.5 to 2.3 eV and the work function of a nanotube may be adjusted in the range from 4.7 to 5.8 eV by choosing a nanotube of appropriate diameter. Thus, zigzag ZnTe nanotube may serve as an important band gap material for technological purposes.

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What this paper is about

In this work, zigzag ZnTe nanotubes of various diameters are constructed from a ZnTe sheet and are optimized geometrically through density functional theory based energy minimization calculations. The energetically optimized nanotubes are then used to examine their electronic properties. It is found that the band gap of a nanotube may be adjusted over a wide range from 0.5 to 2.3 eV and the work function of a nanotube may be adjusted in the range from 4.7 to 5.8 eV by choosing a nanotube of appropriate diameter. Thus, zigzag ZnTe nanotube may serve as an important band gap material for technological purposes.

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Available abstract

In this work, zigzag ZnTe nanotubes of various diameters are constructed from a ZnTe sheet and are optimized geometrically through density functional theory based energy minimization calculations. The energetically optimized nanotubes are then used to examine their electronic properties. It is found that the band gap of a nanotube may be adjusted over a wide range from 0.5 to 2.3 eV and the work function of a nanotube may be adjusted in the range from 4.7 to 5.8 eV by choosing a nanotube of appropriate diameter. Thus, zigzag ZnTe nanotube may serve as an important band gap material for technological purposes.

Key concepts: Zigzag, Nanotube, Materials science, Band gap, Range (aeronautics), Work (physics), Density functional theory, Nanotechnology

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