In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

Photovoltaics: computers help design efficient solar cells Twenty-one promising dyes for solar cells are designed numerically, avoiding lengthy screening experiments. A team led by Jerzy Leszczynski at the Jackson State University studied a collection of hundreds of organic dyes, in eleven chemical...

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Autores principales:	Supratik Kar, Juganta K. Roy, Jerzy Leszczynski
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/519e10ad64d544db9c925e6fdbb77a40
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spelling	oai:doaj.org-article:519e10ad64d544db9c925e6fdbb77a402021-12-02T15:18:49ZIn silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future10.1038/s41524-017-0025-z2057-3960https://doaj.org/article/519e10ad64d544db9c925e6fdbb77a402017-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0025-zhttps://doaj.org/toc/2057-3960Photovoltaics: computers help design efficient solar cells Twenty-one promising dyes for solar cells are designed numerically, avoiding lengthy screening experiments. A team led by Jerzy Leszczynski at the Jackson State University studied a collection of hundreds of organic dyes, in eleven chemical families, compared computational results to experimental data, and identified the most important molecular properties that lead to high solar cell efficiency. Using these important molecular properties as guidelines, a series of new dyes were designed. Simulations of their optical and electrochemical properties allowed narrowing down the selection. Finally, their performance in dye-sensitized solar cells was predicted. Using combined computational techniques, the researchers identified two dozen promising dyes for experimentalists to synthesize and to test solar cells more rapidly. The methodology may help design more molecules in other chemical families.Supratik KarJuganta K. RoyJerzy LeszczynskiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-12 (2017)
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 Supratik Kar Juganta K. Roy Jerzy Leszczynski In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
description	Photovoltaics: computers help design efficient solar cells Twenty-one promising dyes for solar cells are designed numerically, avoiding lengthy screening experiments. A team led by Jerzy Leszczynski at the Jackson State University studied a collection of hundreds of organic dyes, in eleven chemical families, compared computational results to experimental data, and identified the most important molecular properties that lead to high solar cell efficiency. Using these important molecular properties as guidelines, a series of new dyes were designed. Simulations of their optical and electrochemical properties allowed narrowing down the selection. Finally, their performance in dye-sensitized solar cells was predicted. Using combined computational techniques, the researchers identified two dozen promising dyes for experimentalists to synthesize and to test solar cells more rapidly. The methodology may help design more molecules in other chemical families.
format	article
author	Supratik Kar Juganta K. Roy Jerzy Leszczynski
author_facet	Supratik Kar Juganta K. Roy Jerzy Leszczynski
author_sort	Supratik Kar
title	In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
title_short	In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
title_full	In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
title_fullStr	In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
title_full_unstemmed	In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
title_sort	in silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/519e10ad64d544db9c925e6fdbb77a40
work_keys_str_mv	AT supratikkar insilicodesigningofpowerconversionefficientorganicleaddyesforsolarcellsusingtodaysinnovativeapproachestoassurerenewableenergyforfuture AT jugantakroy insilicodesigningofpowerconversionefficientorganicleaddyesforsolarcellsusingtodaysinnovativeapproachestoassurerenewableenergyforfuture AT jerzyleszczynski insilicodesigningofpowerconversionefficientorganicleaddyesforsolarcellsusingtodaysinnovativeapproachestoassurerenewableenergyforfuture
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In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

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