A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response

Abstract As a unique class of molecular electronic materials, organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion. Over the past decades, in design of these materials for thermoelectric applications, consistent efforts have been made to synthesize a...

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Autores principales:	Wen Shi, Tianqi Deng, Zicong Marvin Wong, Gang Wu, Shuo-Wang Yang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/526d74523f684835a16e762b334daf89
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spelling	oai:doaj.org-article:526d74523f684835a16e762b334daf892021-12-02T16:14:15ZA molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response10.1038/s41524-021-00580-y2057-3960https://doaj.org/article/526d74523f684835a16e762b334daf892021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00580-yhttps://doaj.org/toc/2057-3960Abstract As a unique class of molecular electronic materials, organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion. Over the past decades, in design of these materials for thermoelectric applications, consistent efforts have been made to synthesize a wide variety of structures and to characterize their properties. However, hitherto, one of the paramount conundrums, namely lack of systematic molecular design principles, has not been addressed yet. Here, based on ab initio calculations, and by comprehensively examining the underlying correlation among thermoelectric power factors, non-intuitive transport processes, and fundamental chemical structures for 13 prototypical organic donor–acceptor complexes, we establish a unified roadmap for rational development of these materials with increased thermoelectric response. We corroborate that the energy levels of frontier molecular orbitals in the isolated donor and acceptor molecules control the charge transfer, electronic property, charge transport, and thermoelectric performance in the solid-state complexes. Our results demonstrate that tailoring a suitable energy-level difference between donor’s highest occupied molecular orbital and acceptor’s lowest unoccupied molecular orbital holds the key to achieving an outstanding power factor. Moreover, we reveal that the charge-transfer-caused Coulomb scattering governs the charge and thermoelectric transport in organic donor–acceptor complexes.Wen ShiTianqi DengZicong Marvin WongGang WuShuo-Wang YangNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Wen Shi Tianqi Deng Zicong Marvin Wong Gang Wu Shuo-Wang Yang A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
description	Abstract As a unique class of molecular electronic materials, organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion. Over the past decades, in design of these materials for thermoelectric applications, consistent efforts have been made to synthesize a wide variety of structures and to characterize their properties. However, hitherto, one of the paramount conundrums, namely lack of systematic molecular design principles, has not been addressed yet. Here, based on ab initio calculations, and by comprehensively examining the underlying correlation among thermoelectric power factors, non-intuitive transport processes, and fundamental chemical structures for 13 prototypical organic donor–acceptor complexes, we establish a unified roadmap for rational development of these materials with increased thermoelectric response. We corroborate that the energy levels of frontier molecular orbitals in the isolated donor and acceptor molecules control the charge transfer, electronic property, charge transport, and thermoelectric performance in the solid-state complexes. Our results demonstrate that tailoring a suitable energy-level difference between donor’s highest occupied molecular orbital and acceptor’s lowest unoccupied molecular orbital holds the key to achieving an outstanding power factor. Moreover, we reveal that the charge-transfer-caused Coulomb scattering governs the charge and thermoelectric transport in organic donor–acceptor complexes.
format	article
author	Wen Shi Tianqi Deng Zicong Marvin Wong Gang Wu Shuo-Wang Yang
author_facet	Wen Shi Tianqi Deng Zicong Marvin Wong Gang Wu Shuo-Wang Yang
author_sort	Wen Shi
title	A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
title_short	A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
title_full	A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
title_fullStr	A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
title_full_unstemmed	A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
title_sort	molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/526d74523f684835a16e762b334daf89
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A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response

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