Covalent adsorption of functional groups on [N]-carbophenes
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1088/2053-1591/ac4c19 http://hdl.handle.net/11449/230359 |
Resumo: | Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene [1]. 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO2), amine (NH2), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly picked motifs, with functionalizations from a single functional group per cell to fully functionalized were studied. Our results demonstrate a negatively sloped linear relationship between the degree of functionalization and formation energy when the type of functional group and type of carbophene are held constant. The decrease in formation energy with functionalization makes Du's synthesis of functionalized 3-carbophene more creditable. The type of carbophene, type of functional group, and the degree of functionalization all play a role in the band structure of the materials. For example, CO functional groups may lead to a mid-gap state pinned to the Fermi level, whereas the other functional groups studied keep the semiconducting nature of pristine carbophene. Thus, because carbonyl functional groups are often present in defected carbon systems, care should be taken to limit the amount of oxygen in carbophene devices where the band gap is important. Thus, this work strengthens the hypothesis of Junkermeier et al's hypothesis that Du et al synthesized 3-carbophene and not graphenylene [2]. |
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Covalent adsorption of functional groups on [N]-carbophenes2D Materialsadsorptionfunctional groupsgraphenyleneN-CarbophenesStarting from the planar molecule 1,3,5-trihydroxybenzene, Du et al reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene [1]. 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO2), amine (NH2), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly picked motifs, with functionalizations from a single functional group per cell to fully functionalized were studied. Our results demonstrate a negatively sloped linear relationship between the degree of functionalization and formation energy when the type of functional group and type of carbophene are held constant. The decrease in formation energy with functionalization makes Du's synthesis of functionalized 3-carbophene more creditable. The type of carbophene, type of functional group, and the degree of functionalization all play a role in the band structure of the materials. For example, CO functional groups may lead to a mid-gap state pinned to the Fermi level, whereas the other functional groups studied keep the semiconducting nature of pristine carbophene. Thus, because carbonyl functional groups are often present in defected carbon systems, care should be taken to limit the amount of oxygen in carbophene devices where the band gap is important. Thus, this work strengthens the hypothesis of Junkermeier et al's hypothesis that Du et al synthesized 3-carbophene and not graphenylene [2].Department of Science Technology Engineering and Mathematics University of Hawai'i Maui CollegeDepartment of Chemical and Biological Engineering University of OttawaDepartamento de Física IGCE Universidade Estadual Paulista UNESP, SPDepartamento de Física IGCE Universidade Estadual Paulista UNESP, SPUniversity of Hawai'i Maui CollegeUniversity of OttawaUniversidade Estadual Paulista (UNESP)Junkermeier, Chad E.Psofogiannakis, GeorgePaupitz, Ricardo [UNESP]2022-04-29T08:39:28Z2022-04-29T08:39:28Z2022-02-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1088/2053-1591/ac4c19Materials Research Express, v. 9, n. 2, 2022.2053-1591http://hdl.handle.net/11449/23035910.1088/2053-1591/ac4c192-s2.0-85124328148Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research Expressinfo:eu-repo/semantics/openAccess2022-04-29T08:39:28Zoai:repositorio.unesp.br:11449/230359Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T17:50:28.849077Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Covalent adsorption of functional groups on [N]-carbophenes |
title |
Covalent adsorption of functional groups on [N]-carbophenes |
spellingShingle |
Covalent adsorption of functional groups on [N]-carbophenes Junkermeier, Chad E. 2D Materials adsorption functional groups graphenylene N-Carbophenes |
title_short |
Covalent adsorption of functional groups on [N]-carbophenes |
title_full |
Covalent adsorption of functional groups on [N]-carbophenes |
title_fullStr |
Covalent adsorption of functional groups on [N]-carbophenes |
title_full_unstemmed |
Covalent adsorption of functional groups on [N]-carbophenes |
title_sort |
Covalent adsorption of functional groups on [N]-carbophenes |
author |
Junkermeier, Chad E. |
author_facet |
Junkermeier, Chad E. Psofogiannakis, George Paupitz, Ricardo [UNESP] |
author_role |
author |
author2 |
Psofogiannakis, George Paupitz, Ricardo [UNESP] |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
University of Hawai'i Maui College University of Ottawa Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Junkermeier, Chad E. Psofogiannakis, George Paupitz, Ricardo [UNESP] |
dc.subject.por.fl_str_mv |
2D Materials adsorption functional groups graphenylene N-Carbophenes |
topic |
2D Materials adsorption functional groups graphenylene N-Carbophenes |
description |
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene [1]. 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO2), amine (NH2), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly picked motifs, with functionalizations from a single functional group per cell to fully functionalized were studied. Our results demonstrate a negatively sloped linear relationship between the degree of functionalization and formation energy when the type of functional group and type of carbophene are held constant. The decrease in formation energy with functionalization makes Du's synthesis of functionalized 3-carbophene more creditable. The type of carbophene, type of functional group, and the degree of functionalization all play a role in the band structure of the materials. For example, CO functional groups may lead to a mid-gap state pinned to the Fermi level, whereas the other functional groups studied keep the semiconducting nature of pristine carbophene. Thus, because carbonyl functional groups are often present in defected carbon systems, care should be taken to limit the amount of oxygen in carbophene devices where the band gap is important. Thus, this work strengthens the hypothesis of Junkermeier et al's hypothesis that Du et al synthesized 3-carbophene and not graphenylene [2]. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-04-29T08:39:28Z 2022-04-29T08:39:28Z 2022-02-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1088/2053-1591/ac4c19 Materials Research Express, v. 9, n. 2, 2022. 2053-1591 http://hdl.handle.net/11449/230359 10.1088/2053-1591/ac4c19 2-s2.0-85124328148 |
url |
http://dx.doi.org/10.1088/2053-1591/ac4c19 http://hdl.handle.net/11449/230359 |
identifier_str_mv |
Materials Research Express, v. 9, n. 2, 2022. 2053-1591 10.1088/2053-1591/ac4c19 2-s2.0-85124328148 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Research Express |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128864883310592 |