Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Ferrucci, Barbara, Buonocore, Francesco, Giusepponi, Simone, Shalabny, Awad, Bashouti, Muhammad Y., Celino, Massimo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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
_version_ 1784708139992481792
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
work_keys_str_mv AT ferruccibarbara abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires
AT buonocorefrancesco abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires
AT giusepponisimone abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires
AT shalabnyawad abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires
AT bashoutimuhammady abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires
AT celinomassimo abinitiostudyofoctanemoietyadsorptiononhandclfunctionalizedsiliconnanowires