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...
Autores principales: | , , , , , |
---|---|
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 |