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Essential Electronic Properties of Silicon Nanotubes
In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital hybridizations create unusual narrow gaps and quasi...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8538242/ https://www.ncbi.nlm.nih.gov/pubmed/34684915 http://dx.doi.org/10.3390/nano11102475 |
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author | Liu, Hsin-Yi Lin, Ming-Fa Wu, Jhao-Ying |
author_facet | Liu, Hsin-Yi Lin, Ming-Fa Wu, Jhao-Ying |
author_sort | Liu, Hsin-Yi |
collection | PubMed |
description | In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital hybridizations create unusual narrow gaps and quasi-flat bands in the ultra-small armchair and zigzag tubes, respectively. The features varied dramatically with tube radii. Armchair SiNTs (aSiNTs) have an indirect-to-direct band gap transition as their radius is increased to a particular value, while zigzag SiNTs (zSiNTs) present a metal-semiconductor transition. The projected density of states was used to elucidate the critical transitions, and the evolution of p and s orbital mixing states during the process are discussed in detail. The information presented here provides a better understanding of the essential properties of SiNTs. |
format | Online Article Text |
id | pubmed-8538242 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-85382422021-10-24 Essential Electronic Properties of Silicon Nanotubes Liu, Hsin-Yi Lin, Ming-Fa Wu, Jhao-Ying Nanomaterials (Basel) Article In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital hybridizations create unusual narrow gaps and quasi-flat bands in the ultra-small armchair and zigzag tubes, respectively. The features varied dramatically with tube radii. Armchair SiNTs (aSiNTs) have an indirect-to-direct band gap transition as their radius is increased to a particular value, while zigzag SiNTs (zSiNTs) present a metal-semiconductor transition. The projected density of states was used to elucidate the critical transitions, and the evolution of p and s orbital mixing states during the process are discussed in detail. The information presented here provides a better understanding of the essential properties of SiNTs. MDPI 2021-09-22 /pmc/articles/PMC8538242/ /pubmed/34684915 http://dx.doi.org/10.3390/nano11102475 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Liu, Hsin-Yi Lin, Ming-Fa Wu, Jhao-Ying Essential Electronic Properties of Silicon Nanotubes |
title | Essential Electronic Properties of Silicon Nanotubes |
title_full | Essential Electronic Properties of Silicon Nanotubes |
title_fullStr | Essential Electronic Properties of Silicon Nanotubes |
title_full_unstemmed | Essential Electronic Properties of Silicon Nanotubes |
title_short | Essential Electronic Properties of Silicon Nanotubes |
title_sort | essential electronic properties of silicon nanotubes |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8538242/ https://www.ncbi.nlm.nih.gov/pubmed/34684915 http://dx.doi.org/10.3390/nano11102475 |
work_keys_str_mv | AT liuhsinyi essentialelectronicpropertiesofsiliconnanotubes AT linmingfa essentialelectronicpropertiesofsiliconnanotubes AT wujhaoying essentialelectronicpropertiesofsiliconnanotubes |