利用边缘波纹设计之字形蓝色磷磷和砷纳米带的能带结构:第一性原理的探索。

Aditya Dey, Debalina Chakraborty
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引用次数: 3

摘要

利用第一性原理计算,我们对之字形蓝磷烯(ZbPNR)和砷纳米带(ZANR)的带结构和电子特性进行了简短的研究。我们取两个nr的宽度为N = 8,并以类似余弦的方式对边缘进行波纹。通过对每一种结构的优化和对其稳定性的进一步研究,发现两种蚀刻的核磁共振都是能量上可行的。从计算的能带结构来看,随着蚀刻层数的增加,NRs的能带隙增加,并且记录了直接间隙半导体性质。ZbPNR和ZANR的最大能隙分别为2.26和2.41 eV。在电场的进一步应用中,我们观察到非常有趣的半导体到金属的性质转变,这可以用波函数图来解释。作为同一组元素,两个nr的带隙调制趋势相似。这种令人着迷的调谐所研究的核磁共振的电子特性的方法可用于各种纳米级的电子应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Engineering the Band Structures of Zigzag Blue Phosphorene and Arsenene Nanoribbons by Incorporating Edge Corrugations: A First Principles Exploration.

Using first principles calculations, we have presented a short study on modulation of band structures and electronic properties of zigzag blue phosphorene (ZbPNR) and arsenene nanoribbons (ZANR) by etching the edges of NRs. We have taken the width of both NRs as N = 8 and corrugated the edges in a cosine-like manner. Optimizing every structure and further investigating their stabilities, it was seen that both the etched NRs are energetically feasible. From the computed band structures, the band gaps were seen to be increased for both the NRs on increasing number of etched layers and direct gap semiconductor nature was recorded. Highest energy gap observed were 2.26 and 2.41 eV for ZbPNR and ZANR, respectively. On further application of electric field, we observed the very interesting semiconductor-to-metallic property transition which was explained by wave function plots. Being elements of same group, a similar trend of band gaps modulations was observed for both NRs. This fascinating method of electronic property tuning of the studied NRs can be useful in various nanoscale electronic applications.

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来源期刊
Journal of nanoscience and nanotechnology
Journal of nanoscience and nanotechnology 工程技术-材料科学:综合
自引率
0.00%
发文量
0
审稿时长
3.6 months
期刊介绍: JNN is a multidisciplinary peer-reviewed journal covering fundamental and applied research in all disciplines of science, engineering and medicine. JNN publishes all aspects of nanoscale science and technology dealing with materials synthesis, processing, nanofabrication, nanoprobes, spectroscopy, properties, biological systems, nanostructures, theory and computation, nanoelectronics, nano-optics, nano-mechanics, nanodevices, nanobiotechnology, nanomedicine, nanotoxicology.
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