Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications

Abstract Conjugated polyelectrolytes (CPEs), comprised of conjugated backbones and pendant ionic functionalities, are versatile organic materials with diverse applications. However, the myriad of possible molecular structures of CPEs render traditional, trial-and-error materials discovery strategy i...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Yangyang Wan, Fernando Ramirez, Xu Zhang, Thuc-Quyen Nguyen, Guillermo C. Bazan, Gang Lu
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/f2da22fc925c43088d975a641d810cc1
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:f2da22fc925c43088d975a641d810cc1
record_format	dspace
spelling	oai:doaj.org-article:f2da22fc925c43088d975a641d810cc12021-12-02T15:45:30ZData driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications10.1038/s41524-021-00541-52057-3960https://doaj.org/article/f2da22fc925c43088d975a641d810cc12021-05-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00541-5https://doaj.org/toc/2057-3960Abstract Conjugated polyelectrolytes (CPEs), comprised of conjugated backbones and pendant ionic functionalities, are versatile organic materials with diverse applications. However, the myriad of possible molecular structures of CPEs render traditional, trial-and-error materials discovery strategy impractical. Here, we tackle this problem using a data-centric approach by incorporating machine learning with high-throughput first-principles calculations. We systematically examine how key materials properties depend on individual structural components of CPEs and from which the structure–property relationships are established. By means of machine learning, we uncover structural features crucial to the CPE properties, and these features are then used as descriptors in the machine learning to predict the properties of unknown CPEs. Lastly, we discover promising CPEs as hole transport materials in halide perovskite-based optoelectronic devices and as photocatalysts for water splitting. Our work could accelerate the discovery of CPEs for optoelectronic and photocatalytic applications.Yangyang WanFernando RamirezXu ZhangThuc-Quyen NguyenGuillermo C. BazanGang LuNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (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 Yangyang Wan Fernando Ramirez Xu Zhang Thuc-Quyen Nguyen Guillermo C. Bazan Gang Lu Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
description	Abstract Conjugated polyelectrolytes (CPEs), comprised of conjugated backbones and pendant ionic functionalities, are versatile organic materials with diverse applications. However, the myriad of possible molecular structures of CPEs render traditional, trial-and-error materials discovery strategy impractical. Here, we tackle this problem using a data-centric approach by incorporating machine learning with high-throughput first-principles calculations. We systematically examine how key materials properties depend on individual structural components of CPEs and from which the structure–property relationships are established. By means of machine learning, we uncover structural features crucial to the CPE properties, and these features are then used as descriptors in the machine learning to predict the properties of unknown CPEs. Lastly, we discover promising CPEs as hole transport materials in halide perovskite-based optoelectronic devices and as photocatalysts for water splitting. Our work could accelerate the discovery of CPEs for optoelectronic and photocatalytic applications.
format	article
author	Yangyang Wan Fernando Ramirez Xu Zhang Thuc-Quyen Nguyen Guillermo C. Bazan Gang Lu
author_facet	Yangyang Wan Fernando Ramirez Xu Zhang Thuc-Quyen Nguyen Guillermo C. Bazan Gang Lu
author_sort	Yangyang Wan
title	Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
title_short	Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
title_full	Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
title_fullStr	Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
title_full_unstemmed	Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
title_sort	data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/f2da22fc925c43088d975a641d810cc1
work_keys_str_mv	AT yangyangwan datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications AT fernandoramirez datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications AT xuzhang datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications AT thucquyennguyen datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications AT guillermocbazan datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications AT ganglu datadrivendiscoveryofconjugatedpolyelectrolytesforoptoelectronicandphotocatalyticapplications
_version_	1718385785751732224

Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications

Ejemplares similares