Cargando…

Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization

The fluorescent molecules utilizing hybridized local and charge-transfer (HLCT) state as potential organic light-emitting diodes materials attract extensive attention due to their high exciton utilization. In this work, we have performed the density functional theory method on three HLCT-state molec...

Descripción completa

Detalles Bibliográficos
Autores principales: Sun, Gang, Wang, Xin-Hui, Li, Jing, Yang, Bo-Ting, Gao, Ying, Geng, Yun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8417272/
https://www.ncbi.nlm.nih.gov/pubmed/34480055
http://dx.doi.org/10.1038/s41598-021-97229-z
_version_ 1783748343443226624
author Sun, Gang
Wang, Xin-Hui
Li, Jing
Yang, Bo-Ting
Gao, Ying
Geng, Yun
author_facet Sun, Gang
Wang, Xin-Hui
Li, Jing
Yang, Bo-Ting
Gao, Ying
Geng, Yun
author_sort Sun, Gang
collection PubMed
description The fluorescent molecules utilizing hybridized local and charge-transfer (HLCT) state as potential organic light-emitting diodes materials attract extensive attention due to their high exciton utilization. In this work, we have performed the density functional theory method on three HLCT-state molecules to investigate their excited-state potential energy surface (PES). The calculated results indicate the T(1) and T(2) energy gap is quite large, and the T(2) is very close to S(1) in the energy level. The large gap is beneficial for inhibiting the internal conversion between T(1) and T(2), and quite closed S(1) and T(2) energies are favor for activating the T(2) → S(1) reverse intersystem crossing path. However, considering the singlet excited-state PES by twisting the triphenylamine (TPA) or diphenylamine (PA) group, it can be found that the TPA or PA group almost has no influence on T(1) and T(2) energy levels. However, the plots of S(1) PES display two kinds of results that the S(1) emissive state is dominated by charge-transfer (CT) or HLCT state. The CT emission state formation would decrease the S(1) energy level, enlarge the S(1) and T(2) gap, and impair the triplet exciton utilization. Therefore, understanding the relationship between the S(1) PES and molecular structures is important for designing high-performance luminescent materials utilizing HLCT state.
format Online
Article
Text
id pubmed-8417272
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher Nature Publishing Group UK
record_format MEDLINE/PubMed
spelling pubmed-84172722021-09-07 Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization Sun, Gang Wang, Xin-Hui Li, Jing Yang, Bo-Ting Gao, Ying Geng, Yun Sci Rep Article The fluorescent molecules utilizing hybridized local and charge-transfer (HLCT) state as potential organic light-emitting diodes materials attract extensive attention due to their high exciton utilization. In this work, we have performed the density functional theory method on three HLCT-state molecules to investigate their excited-state potential energy surface (PES). The calculated results indicate the T(1) and T(2) energy gap is quite large, and the T(2) is very close to S(1) in the energy level. The large gap is beneficial for inhibiting the internal conversion between T(1) and T(2), and quite closed S(1) and T(2) energies are favor for activating the T(2) → S(1) reverse intersystem crossing path. However, considering the singlet excited-state PES by twisting the triphenylamine (TPA) or diphenylamine (PA) group, it can be found that the TPA or PA group almost has no influence on T(1) and T(2) energy levels. However, the plots of S(1) PES display two kinds of results that the S(1) emissive state is dominated by charge-transfer (CT) or HLCT state. The CT emission state formation would decrease the S(1) energy level, enlarge the S(1) and T(2) gap, and impair the triplet exciton utilization. Therefore, understanding the relationship between the S(1) PES and molecular structures is important for designing high-performance luminescent materials utilizing HLCT state. Nature Publishing Group UK 2021-09-03 /pmc/articles/PMC8417272/ /pubmed/34480055 http://dx.doi.org/10.1038/s41598-021-97229-z Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Sun, Gang
Wang, Xin-Hui
Li, Jing
Yang, Bo-Ting
Gao, Ying
Geng, Yun
Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title_full Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title_fullStr Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title_full_unstemmed Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title_short Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
title_sort effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8417272/
https://www.ncbi.nlm.nih.gov/pubmed/34480055
http://dx.doi.org/10.1038/s41598-021-97229-z
work_keys_str_mv AT sungang effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
AT wangxinhui effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
AT lijing effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
AT yangboting effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
AT gaoying effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
AT gengyun effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization