THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000300275 |
Resumo: | Based on density functional theory, quantum chemical calculations of the charge-transport rates were performed for five disc-shaped coronene derivatives with varying numbers of fused thiophene rings, using different basis sets 6-31+G(d) and 6-311++G(d,p), hybrid functionals (B3LYP, M06-2X, CAM-B3LYP, WB97XD, M08-HX), and a dispersion-corrected hybrid functional (M06-2X+D3). Our results indicate that increasing the basis set and adding diffusion and polarisation functions had little effect on the molecular reorganisation energy, charge-transport matrix element t, and charge carrier mobility μ. The charge carrier mobility calculated using B3LYP were relatively large, whereas the results calculated using CAM-B3LYP and WB97XD were similar. Among the five coronene derivatives, molecule b with one thiophene ring could be candidates for a n-type organic semiconductor, and molecule c with two thiophene rings can be designed as a p-type semiconductor. |
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THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVESthiophenecoronenecharge carrier mobilitydensity functional theoryorganic semiconductorBased on density functional theory, quantum chemical calculations of the charge-transport rates were performed for five disc-shaped coronene derivatives with varying numbers of fused thiophene rings, using different basis sets 6-31+G(d) and 6-311++G(d,p), hybrid functionals (B3LYP, M06-2X, CAM-B3LYP, WB97XD, M08-HX), and a dispersion-corrected hybrid functional (M06-2X+D3). Our results indicate that increasing the basis set and adding diffusion and polarisation functions had little effect on the molecular reorganisation energy, charge-transport matrix element t, and charge carrier mobility μ. The charge carrier mobility calculated using B3LYP were relatively large, whereas the results calculated using CAM-B3LYP and WB97XD were similar. Among the five coronene derivatives, molecule b with one thiophene ring could be candidates for a n-type organic semiconductor, and molecule c with two thiophene rings can be designed as a p-type semiconductor.Sociedade Brasileira de Química2022-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000300275Química Nova v.45 n.3 2022reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170820info:eu-repo/semantics/openAccessChen,ZiranZhang,YujinHe,ZhanrongLi,YuanXia,MeihaoYu,Wenhaoeng2022-05-16T00:00:00Zoai:scielo:S0100-40422022000300275Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2022-05-16T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
title |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
spellingShingle |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES Chen,Ziran thiophene coronene charge carrier mobility density functional theory organic semiconductor |
title_short |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
title_full |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
title_fullStr |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
title_full_unstemmed |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
title_sort |
THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES |
author |
Chen,Ziran |
author_facet |
Chen,Ziran Zhang,Yujin He,Zhanrong Li,Yuan Xia,Meihao Yu,Wenhao |
author_role |
author |
author2 |
Zhang,Yujin He,Zhanrong Li,Yuan Xia,Meihao Yu,Wenhao |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Chen,Ziran Zhang,Yujin He,Zhanrong Li,Yuan Xia,Meihao Yu,Wenhao |
dc.subject.por.fl_str_mv |
thiophene coronene charge carrier mobility density functional theory organic semiconductor |
topic |
thiophene coronene charge carrier mobility density functional theory organic semiconductor |
description |
Based on density functional theory, quantum chemical calculations of the charge-transport rates were performed for five disc-shaped coronene derivatives with varying numbers of fused thiophene rings, using different basis sets 6-31+G(d) and 6-311++G(d,p), hybrid functionals (B3LYP, M06-2X, CAM-B3LYP, WB97XD, M08-HX), and a dispersion-corrected hybrid functional (M06-2X+D3). Our results indicate that increasing the basis set and adding diffusion and polarisation functions had little effect on the molecular reorganisation energy, charge-transport matrix element t, and charge carrier mobility μ. The charge carrier mobility calculated using B3LYP were relatively large, whereas the results calculated using CAM-B3LYP and WB97XD were similar. Among the five coronene derivatives, molecule b with one thiophene ring could be candidates for a n-type organic semiconductor, and molecule c with two thiophene rings can be designed as a p-type semiconductor. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000300275 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000300275 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170820 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.45 n.3 2022 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318121825075200 |