Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells
Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics....
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Veröffentlicht in: | Sustainable energy & fuels 2021-02, Vol.5 (3), p.74-719 |
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creator | Heath-Apostolopoulos, Isabelle Vargas-Ortiz, Diego Wilbraham, Liam Jelfs, Kim E Zwijnenburg, Martijn A |
description | Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ∼45 000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO
2
-based dye-sensitized solar cells.
A high-throughput virtual screening of 45 000 diketopyrrolopyrrole dyes is performed to map their optoelectronic property space and screen for dyes suitable for dye-sensitized proton reduction and dye-sensitized solar-cells. |
doi_str_mv | 10.1039/d0se00985g |
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2
-based dye-sensitized solar cells.
A high-throughput virtual screening of 45 000 diketopyrrolopyrrole dyes is performed to map their optoelectronic property space and screen for dyes suitable for dye-sensitized proton reduction and dye-sensitized solar-cells.</description><identifier>ISSN: 2398-4902</identifier><identifier>EISSN: 2398-4902</identifier><identifier>DOI: 10.1039/d0se00985g</identifier><language>eng</language><publisher>London: Royal Society of Chemistry</publisher><subject>Chromophores ; Dye-sensitized solar cells ; Dyes ; Optoelectronics ; Photocatalysis ; Photocatalysts ; Photoelectrochemical devices ; Photovoltaic cells ; Photovoltaics ; Protons ; Screening ; Solar cells ; Titanium dioxide ; Water splitting</subject><ispartof>Sustainable energy & fuels, 2021-02, Vol.5 (3), p.74-719</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c358t-50393c06fd4d6b39114e14cabf16ab0c6423fd1157bdead024159a991cf7e8d53</citedby><cites>FETCH-LOGICAL-c358t-50393c06fd4d6b39114e14cabf16ab0c6423fd1157bdead024159a991cf7e8d53</cites><orcidid>0000-0003-4522-6380 ; 0000-0001-5291-2130 ; 0000-0001-7683-7630</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Heath-Apostolopoulos, Isabelle</creatorcontrib><creatorcontrib>Vargas-Ortiz, Diego</creatorcontrib><creatorcontrib>Wilbraham, Liam</creatorcontrib><creatorcontrib>Jelfs, Kim E</creatorcontrib><creatorcontrib>Zwijnenburg, Martijn A</creatorcontrib><title>Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells</title><title>Sustainable energy & fuels</title><description>Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ∼45 000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO
2
-based dye-sensitized solar cells.
A high-throughput virtual screening of 45 000 diketopyrrolopyrrole dyes is performed to map their optoelectronic property space and screen for dyes suitable for dye-sensitized proton reduction and dye-sensitized solar-cells.</description><subject>Chromophores</subject><subject>Dye-sensitized solar cells</subject><subject>Dyes</subject><subject>Optoelectronics</subject><subject>Photocatalysis</subject><subject>Photocatalysts</subject><subject>Photoelectrochemical devices</subject><subject>Photovoltaic cells</subject><subject>Photovoltaics</subject><subject>Protons</subject><subject>Screening</subject><subject>Solar cells</subject><subject>Titanium dioxide</subject><subject>Water splitting</subject><issn>2398-4902</issn><issn>2398-4902</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpNkUtP3TAQhaMKpCLKhn0lS90hhfqVh9VVBbe0ElIXhXXka48TUzdOxw709qfx60i4qHQ1R5pvzmjmFMUpo-eMCvXR0gSUqrbq3xRHXKi2lIryg__02-IkpTtKKWdc8qo5Kh5vkx97Mvh-KPOAce6Hac7k3mOedSDJIMC4EjkS-DOFiEDyACROOUIAkzGO3pAJ4wSYdyRN2ixdRyL2eu3YHaRPxPnRri7W_4Qcpx1iDC8FnhHiIq6iTDAmn_1fsORBZ8DFMfic12E9WpJi0EgMhJDeFYdOhwQnL_W4uP2yubn4Wl5_v_p28fm6NKJqc1ktrxGG1s5KW2-FYkwCk0ZvHav1lppacuEsY1WztaAt5ZJVSivFjGugtZU4Lj7sfZcjf8-QcncXZxyXlR2XbSNFo3i9UGd7ymBMCcF1E_pfGncdo90aT3dJf2ye47la4Pd7GJP5x73GJ54AbSCSsA</recordid><startdate>20210209</startdate><enddate>20210209</enddate><creator>Heath-Apostolopoulos, Isabelle</creator><creator>Vargas-Ortiz, Diego</creator><creator>Wilbraham, Liam</creator><creator>Jelfs, Kim E</creator><creator>Zwijnenburg, Martijn A</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QO</scope><scope>7SP</scope><scope>7ST</scope><scope>7U6</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>L7M</scope><scope>P64</scope><orcidid>https://orcid.org/0000-0003-4522-6380</orcidid><orcidid>https://orcid.org/0000-0001-5291-2130</orcidid><orcidid>https://orcid.org/0000-0001-7683-7630</orcidid></search><sort><creationdate>20210209</creationdate><title>Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; 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finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells</atitle><jtitle>Sustainable energy & fuels</jtitle><date>2021-02-09</date><risdate>2021</risdate><volume>5</volume><issue>3</issue><spage>74</spage><epage>719</epage><pages>74-719</pages><issn>2398-4902</issn><eissn>2398-4902</eissn><abstract>Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ∼45 000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO
2
-based dye-sensitized solar cells.
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subjects | Chromophores Dye-sensitized solar cells Dyes Optoelectronics Photocatalysis Photocatalysts Photoelectrochemical devices Photovoltaic cells Photovoltaics Protons Screening Solar cells Titanium dioxide Water splitting |
title | Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells |
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