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

Abstract 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-st...

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Autores principales:	Gang Sun, Xin-Hui Wang, Jing Li, Bo-Ting Yang, Ying Gao, Yun Geng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/36aaca1dabeb4ee9b1bd8d821f4c6248
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spelling	oai:doaj.org-article:36aaca1dabeb4ee9b1bd8d821f4c62482021-12-02T17:51:26ZEffect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization10.1038/s41598-021-97229-z2045-2322https://doaj.org/article/36aaca1dabeb4ee9b1bd8d821f4c62482021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97229-zhttps://doaj.org/toc/2045-2322Abstract 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 T1 and T2 energy gap is quite large, and the T2 is very close to S1 in the energy level. The large gap is beneficial for inhibiting the internal conversion between T1 and T2, and quite closed S1 and T2 energies are favor for activating the T2 → S1 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 T1 and T2 energy levels. However, the plots of S1 PES display two kinds of results that the S1 emissive state is dominated by charge-transfer (CT) or HLCT state. The CT emission state formation would decrease the S1 energy level, enlarge the S1 and T2 gap, and impair the triplet exciton utilization. Therefore, understanding the relationship between the S1 PES and molecular structures is important for designing high-performance luminescent materials utilizing HLCT state.Gang SunXin-Hui WangJing LiBo-Ting YangYing GaoYun GengNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Gang Sun Xin-Hui Wang Jing Li Bo-Ting Yang Ying Gao Yun Geng Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
description	Abstract 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 T1 and T2 energy gap is quite large, and the T2 is very close to S1 in the energy level. The large gap is beneficial for inhibiting the internal conversion between T1 and T2, and quite closed S1 and T2 energies are favor for activating the T2 → S1 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 T1 and T2 energy levels. However, the plots of S1 PES display two kinds of results that the S1 emissive state is dominated by charge-transfer (CT) or HLCT state. The CT emission state formation would decrease the S1 energy level, enlarge the S1 and T2 gap, and impair the triplet exciton utilization. Therefore, understanding the relationship between the S1 PES and molecular structures is important for designing high-performance luminescent materials utilizing HLCT state.
format	article
author	Gang Sun Xin-Hui Wang Jing Li Bo-Ting Yang Ying Gao Yun Geng
author_facet	Gang Sun Xin-Hui Wang Jing Li Bo-Ting Yang Ying Gao Yun Geng
author_sort	Gang Sun
title	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_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_sort	effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/36aaca1dabeb4ee9b1bd8d821f4c6248
work_keys_str_mv	AT gangsun effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization AT xinhuiwang effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization AT jingli effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization AT botingyang effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization AT yinggao effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization AT yungeng effectofhybridizedlocalandchargetransfermoleculesrotationinexcitedstateonexcitonutilization
_version_	1718379218588401664

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

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