Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration

Abstract Exciton transformation, a non-radiative process in changing the spin multiplicity of an exciton usually between singlet and triplet forms, has received much attention recently due to its crucial effects in manipulating optoelectronic properties for various applications. However, current und...

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Autores principales:	Runfeng Chen, Yuting Tang, Yifang Wan, Ting Chen, Chao Zheng, Yuanyuan Qi, Yuanfang Cheng, Wei Huang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c397d813a46c4218b52c76f8d66b1bf6
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spelling	oai:doaj.org-article:c397d813a46c4218b52c76f8d66b1bf62021-12-02T15:06:06ZPromoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration10.1038/s41598-017-05339-42045-2322https://doaj.org/article/c397d813a46c4218b52c76f8d66b1bf62017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05339-4https://doaj.org/toc/2045-2322Abstract Exciton transformation, a non-radiative process in changing the spin multiplicity of an exciton usually between singlet and triplet forms, has received much attention recently due to its crucial effects in manipulating optoelectronic properties for various applications. However, current understanding of exciton transformation mechanism does not extend far beyond a thermal equilibrium of two states with different multiplicity and it is a significant challenge to probe what exactly control the transformation between the highly active excited states. Here, based on the recent developments of three types of purely organic molecules capable of efficient spin-flipping, we perform ab initio structure/energy optimization and similarity/overlap extent analysis to theoretically explore the critical factors in controlling the transformation process of the excited states. The results suggest that the states having close energy levels and similar exciton characteristics with same transition configurations and high heteroatom participation are prone to facilitating exciton transformation. A basic guideline towards the molecular design of purely organic materials with facile exciton transformation ability is also proposed. Our discovery highlights systematically the critical importance of vertical transition configuration of excited states in promoting the singlet/triplet exciton transformation, making a key step forward in excited state tuning of purely organic optoelectronic materials.Runfeng ChenYuting TangYifang WanTing ChenChao ZhengYuanyuan QiYuanfang ChengWei HuangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Runfeng Chen Yuting Tang Yifang Wan Ting Chen Chao Zheng Yuanyuan Qi Yuanfang Cheng Wei Huang Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
description	Abstract Exciton transformation, a non-radiative process in changing the spin multiplicity of an exciton usually between singlet and triplet forms, has received much attention recently due to its crucial effects in manipulating optoelectronic properties for various applications. However, current understanding of exciton transformation mechanism does not extend far beyond a thermal equilibrium of two states with different multiplicity and it is a significant challenge to probe what exactly control the transformation between the highly active excited states. Here, based on the recent developments of three types of purely organic molecules capable of efficient spin-flipping, we perform ab initio structure/energy optimization and similarity/overlap extent analysis to theoretically explore the critical factors in controlling the transformation process of the excited states. The results suggest that the states having close energy levels and similar exciton characteristics with same transition configurations and high heteroatom participation are prone to facilitating exciton transformation. A basic guideline towards the molecular design of purely organic materials with facile exciton transformation ability is also proposed. Our discovery highlights systematically the critical importance of vertical transition configuration of excited states in promoting the singlet/triplet exciton transformation, making a key step forward in excited state tuning of purely organic optoelectronic materials.
format	article
author	Runfeng Chen Yuting Tang Yifang Wan Ting Chen Chao Zheng Yuanyuan Qi Yuanfang Cheng Wei Huang
author_facet	Runfeng Chen Yuting Tang Yifang Wan Ting Chen Chao Zheng Yuanyuan Qi Yuanfang Cheng Wei Huang
author_sort	Runfeng Chen
title	Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
title_short	Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
title_full	Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
title_fullStr	Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
title_full_unstemmed	Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration
title_sort	promoting singlet/triplet exciton transformation in organic optoelectronic molecules: role of excited state transition configuration
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/c397d813a46c4218b52c76f8d66b1bf6
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_version_	1718388608337969152

Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration

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