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Atomic-Ordering-Induced Modulated Properties of Zigzag ZnTe Nanotubes
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.6 ) Pub Date : 2021-05-22 , DOI: 10.1002/pssb.202100115
Monoj Das 1 , Somnath Chowdhury 2 , Bikash C. Gupta 2
Affiliation  

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.

中文翻译:

锯齿形ZnTe纳米管的原子序致调制特性

在这项工作中,各种直径的锯齿状 ZnTe 纳米管由 ZnTe 片构成,并通过基于密度泛函理论的能量最小化计算进行几何优化。然后使用能量优化的纳米管来检查它们的电子特性。发现通过选择合适直径的纳米管,可以在0.5至2.3eV的宽范围内调节纳米管的带隙,并且可以在4.7至5.8eV的范围内调节纳米管的功函数。因此,Z字形ZnTe纳米管可作为重要的技术目的带隙材料。
更新日期:2021-05-22
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