The electronic properties of arsenene nanotubes and nanoribbons with hydrogenation along the zigzag and armchair edges are studied using density functional theory (DFT) technique. The structural stability of hydrogenated zigzag and armchair arsenene nanostructures are confirmed with formation energy. The electronic properties of arsenene nano-conformers are described in terms of energy band structure and projected density of states spectrum. Furthermore, owing to the influence of hydrogen passivation, buckled orientation and width of arsenene nanostructures, the band gap widens in the range of 0.38 – 1.13 eV. The findings of the present work confirm that the electronic properties of arsenene nanomaterial, can be fine-tuned with the influence of passivation with hydrogen, zigzag or armchair border shapes and effect of the width of nanoribbons or nanotubes, which can be utilized as spintronic device and chemical sensor.

中文翻译：

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功能化砷纳米带和纳米管的电子性质研究：第一性原理研究

使用密度泛函理论（DFT）技术研究了沿曲折和扶手椅边缘氢化的砷纳米管和纳米带的电子性质。氢化之字形和扶手椅状砷纳米结构的结构稳定性已通过形成能得到证实。根据能带结构和状态谱的预计密度描述了砷纳米构象异构体的电子性质。此外，由于氢钝化，屈曲取向和砷纳米结构的宽度的影响，带隙在0.38 – 1.13 eV的范围内变宽。本工作的发现证实，砷纳米材料的电子性能可以通过氢钝化的影响进行微调，