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Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires
Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is s...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9105858/ https://www.ncbi.nlm.nih.gov/pubmed/35564298 http://dx.doi.org/10.3390/nano12091590 |
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author | Ferrucci, Barbara Buonocore, Francesco Giusepponi, Simone Shalabny, Awad Bashouti, Muhammad Y. Celino, Massimo |
author_facet | Ferrucci, Barbara Buonocore, Francesco Giusepponi, Simone Shalabny, Awad Bashouti, Muhammad Y. Celino, Massimo |
author_sort | Ferrucci, Barbara |
collection | PubMed |
description | Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, while substantial variations in the formation energy are observed by changing the passivation species. We modeled an octane moiety absorption on the (111) and (110) surface of the silicon nanowire to address the effects on the electronic structure of the chlorinated and hydrogenated systems. We found that the moiety does not substantially affect the electronic properties of the investigated systems. Indeed, the states localized on the molecules are embedded into the valence and conduction bands, with no generation of intragap energy levels and moderated change in the band gap. Therefore, Si-C bonds can enhance protection of the hydrogenated and chlorinated nanowire surfaces against oxidation without substantial modification of the electronic properties. However, we calculated a significant charge transfer from the silicon nanowires to the octane moiety. |
format | Online Article Text |
id | pubmed-9105858 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-91058582022-05-14 Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires Ferrucci, Barbara Buonocore, Francesco Giusepponi, Simone Shalabny, Awad Bashouti, Muhammad Y. Celino, Massimo Nanomaterials (Basel) Article Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, while substantial variations in the formation energy are observed by changing the passivation species. We modeled an octane moiety absorption on the (111) and (110) surface of the silicon nanowire to address the effects on the electronic structure of the chlorinated and hydrogenated systems. We found that the moiety does not substantially affect the electronic properties of the investigated systems. Indeed, the states localized on the molecules are embedded into the valence and conduction bands, with no generation of intragap energy levels and moderated change in the band gap. Therefore, Si-C bonds can enhance protection of the hydrogenated and chlorinated nanowire surfaces against oxidation without substantial modification of the electronic properties. However, we calculated a significant charge transfer from the silicon nanowires to the octane moiety. MDPI 2022-05-07 /pmc/articles/PMC9105858/ /pubmed/35564298 http://dx.doi.org/10.3390/nano12091590 Text en © 2022 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 Ferrucci, Barbara Buonocore, Francesco Giusepponi, Simone Shalabny, Awad Bashouti, Muhammad Y. Celino, Massimo Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title | Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title_full | Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title_fullStr | Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title_full_unstemmed | Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title_short | Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires |
title_sort | ab initio study of octane moiety adsorption on h- and cl-functionalized silicon nanowires |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9105858/ https://www.ncbi.nlm.nih.gov/pubmed/35564298 http://dx.doi.org/10.3390/nano12091590 |
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