Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells
Context A series of five organic dyes (M i , i = 1–5) of the D-A’-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A’) on their efficiency in dye-sensitized solar cells (DSSC). Methods Was studied theoretically using density functional the...
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| Veröffentlicht in: | Journal of molecular modeling 2024-03, Vol.30 (3), p.70-70, Article 70 |
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| container_title | Journal of molecular modeling |
| container_volume | 30 |
| creator | Britel, Omar Etabti, Hanane Fitri, Asmae Benjelloun, Adil Touimi Benzakour, Mohammed Mcharfi, Mohammed |
| description | Context
A series of five organic dyes (M
i
, i = 1–5) of the D-A’-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A’) on their efficiency in dye-sensitized solar cells (DSSC).
Methods
Was studied theoretically using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In this context, the electronic structures, optical properties, and the parameters influencing the power conversion efficiency (PCE), such as light harvesting efficiency (LHE), electron injection driving force (∆G
inject.
), and open circuit photo-voltage (V
OC
), have been evaluated and discussed. The modification of the auxiliary acceptor (A’) in the D-A’-π-A structure of the designed organic dyes has the advantage of significantly decreasing the band gap, which leads to the broadening of the absorption band that is red-shifted and improves the photovoltaic characteristics compared to
Ref
. Theoretical results reveal that
M
1
, and
M
5
can be used as excellent sensitizer candidates for DSSC applications. |
| doi_str_mv | 10.1007/s00894-024-05871-x |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2926519603</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>3153604689</sourcerecordid><originalsourceid>FETCH-LOGICAL-c408t-2ef487a32064c6ed1fa22a845bbad0ad98b322e0f6690831af31b6fe37ecbeb23</originalsourceid><addsrcrecordid>eNqFkc9u1DAQxi0EoqvSF-CAInGAi2Fsx45zXG1pQarEBc6W49htqiQO_oO2N96Dh-KV8G4WkDjAwRrJ8_u-Gc2H0HMCbwhA8zYCyLbGQMvjsiF4_whtoK0l5kDZY7QhggCmbQ1n6CLGewAglAtO6VN0xiTjhAi-Qd93flpy0mnwsx6rmHI_2Fh5V6U7Ww2zG7OdjT186LwfxkGHh0obY5fkQyzAkbvE21f4xze8LQYhm5TDUeHDrZ4HU_UPB8sVXe588l_9mHRpLDY4HyZ9mlC4KvpRh8rYcYzP0BOnx2gvTvUcfb5692n3Ht98vP6w295gU4NMmFpXy0YzCqI2wvbEaUq1rHnX6R5038qOUWrBCdGCZEQ7RjrhLGus6WxH2Tl6vfouwX_JNiY1DfGwgZ6tz1ExwpmAWsj2vyhtqeCkFcAK-vIv9N7nUI68UoQ3rBaFoitlgo8xWKeWMEzlyIqAOgSt1qBVCVodg1b7Inpxss7dZPvfkl-xFoCtQCyt-daGP7P_YfsTTuC2Aw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2926157346</pqid></control><display><type>article</type><title>Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells</title><source>Springer Nature - Complete Springer Journals</source><creator>Britel, Omar ; Etabti, Hanane ; Fitri, Asmae ; Benjelloun, Adil Touimi ; Benzakour, Mohammed ; Mcharfi, Mohammed</creator><creatorcontrib>Britel, Omar ; Etabti, Hanane ; Fitri, Asmae ; Benjelloun, Adil Touimi ; Benzakour, Mohammed ; Mcharfi, Mohammed</creatorcontrib><description>Context
A series of five organic dyes (M
i
, i = 1–5) of the D-A’-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A’) on their efficiency in dye-sensitized solar cells (DSSC).
Methods
Was studied theoretically using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In this context, the electronic structures, optical properties, and the parameters influencing the power conversion efficiency (PCE), such as light harvesting efficiency (LHE), electron injection driving force (∆G
inject.
), and open circuit photo-voltage (V
OC
), have been evaluated and discussed. The modification of the auxiliary acceptor (A’) in the D-A’-π-A structure of the designed organic dyes has the advantage of significantly decreasing the band gap, which leads to the broadening of the absorption band that is red-shifted and improves the photovoltaic characteristics compared to
Ref
. Theoretical results reveal that
M
1
, and
M
5
can be used as excellent sensitizer candidates for DSSC applications.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-024-05871-x</identifier><identifier>PMID: 38351165</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>absorption ; Absorption spectra ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Context ; Density functional theory ; Dye-sensitized solar cells ; Dyes ; Energy conversion efficiency ; Molecular Medicine ; Optical properties ; Original Paper ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2024-03, Vol.30 (3), p.70-70, Article 70</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><rights>2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c408t-2ef487a32064c6ed1fa22a845bbad0ad98b322e0f6690831af31b6fe37ecbeb23</citedby><cites>FETCH-LOGICAL-c408t-2ef487a32064c6ed1fa22a845bbad0ad98b322e0f6690831af31b6fe37ecbeb23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-024-05871-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-024-05871-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38351165$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Britel, Omar</creatorcontrib><creatorcontrib>Etabti, Hanane</creatorcontrib><creatorcontrib>Fitri, Asmae</creatorcontrib><creatorcontrib>Benjelloun, Adil Touimi</creatorcontrib><creatorcontrib>Benzakour, Mohammed</creatorcontrib><creatorcontrib>Mcharfi, Mohammed</creatorcontrib><title>Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Context
A series of five organic dyes (M
i
, i = 1–5) of the D-A’-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A’) on their efficiency in dye-sensitized solar cells (DSSC).
Methods
Was studied theoretically using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In this context, the electronic structures, optical properties, and the parameters influencing the power conversion efficiency (PCE), such as light harvesting efficiency (LHE), electron injection driving force (∆G
inject.
), and open circuit photo-voltage (V
OC
), have been evaluated and discussed. The modification of the auxiliary acceptor (A’) in the D-A’-π-A structure of the designed organic dyes has the advantage of significantly decreasing the band gap, which leads to the broadening of the absorption band that is red-shifted and improves the photovoltaic characteristics compared to
Ref
. Theoretical results reveal that
M
1
, and
M
5
can be used as excellent sensitizer candidates for DSSC applications.</description><subject>absorption</subject><subject>Absorption spectra</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Context</subject><subject>Density functional theory</subject><subject>Dye-sensitized solar cells</subject><subject>Dyes</subject><subject>Energy conversion efficiency</subject><subject>Molecular Medicine</subject><subject>Optical properties</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNqFkc9u1DAQxi0EoqvSF-CAInGAi2Fsx45zXG1pQarEBc6W49htqiQO_oO2N96Dh-KV8G4WkDjAwRrJ8_u-Gc2H0HMCbwhA8zYCyLbGQMvjsiF4_whtoK0l5kDZY7QhggCmbQ1n6CLGewAglAtO6VN0xiTjhAi-Qd93flpy0mnwsx6rmHI_2Fh5V6U7Ww2zG7OdjT186LwfxkGHh0obY5fkQyzAkbvE21f4xze8LQYhm5TDUeHDrZ4HU_UPB8sVXe588l_9mHRpLDY4HyZ9mlC4KvpRh8rYcYzP0BOnx2gvTvUcfb5692n3Ht98vP6w295gU4NMmFpXy0YzCqI2wvbEaUq1rHnX6R5038qOUWrBCdGCZEQ7RjrhLGus6WxH2Tl6vfouwX_JNiY1DfGwgZ6tz1ExwpmAWsj2vyhtqeCkFcAK-vIv9N7nUI68UoQ3rBaFoitlgo8xWKeWMEzlyIqAOgSt1qBVCVodg1b7Inpxss7dZPvfkl-xFoCtQCyt-daGP7P_YfsTTuC2Aw</recordid><startdate>20240301</startdate><enddate>20240301</enddate><creator>Britel, Omar</creator><creator>Etabti, Hanane</creator><creator>Fitri, Asmae</creator><creator>Benjelloun, Adil Touimi</creator><creator>Benzakour, Mohammed</creator><creator>Mcharfi, Mohammed</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7S9</scope><scope>L.6</scope></search><sort><creationdate>20240301</creationdate><title>Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells</title><author>Britel, Omar ; Etabti, Hanane ; Fitri, Asmae ; Benjelloun, Adil Touimi ; Benzakour, Mohammed ; Mcharfi, Mohammed</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c408t-2ef487a32064c6ed1fa22a845bbad0ad98b322e0f6690831af31b6fe37ecbeb23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>absorption</topic><topic>Absorption spectra</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Context</topic><topic>Density functional theory</topic><topic>Dye-sensitized solar cells</topic><topic>Dyes</topic><topic>Energy conversion efficiency</topic><topic>Molecular Medicine</topic><topic>Optical properties</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Britel, Omar</creatorcontrib><creatorcontrib>Etabti, Hanane</creatorcontrib><creatorcontrib>Fitri, Asmae</creatorcontrib><creatorcontrib>Benjelloun, Adil Touimi</creatorcontrib><creatorcontrib>Benzakour, Mohammed</creatorcontrib><creatorcontrib>Mcharfi, Mohammed</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Britel, Omar</au><au>Etabti, Hanane</au><au>Fitri, Asmae</au><au>Benjelloun, Adil Touimi</au><au>Benzakour, Mohammed</au><au>Mcharfi, Mohammed</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2024-03-01</date><risdate>2024</risdate><volume>30</volume><issue>3</issue><spage>70</spage><epage>70</epage><pages>70-70</pages><artnum>70</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Context
A series of five organic dyes (M
i
, i = 1–5) of the D-A’-π-A structure were designed based on reference dye (Ref), and the influence of different auxiliary acceptors (A’) on their efficiency in dye-sensitized solar cells (DSSC).
Methods
Was studied theoretically using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In this context, the electronic structures, optical properties, and the parameters influencing the power conversion efficiency (PCE), such as light harvesting efficiency (LHE), electron injection driving force (∆G
inject.
), and open circuit photo-voltage (V
OC
), have been evaluated and discussed. The modification of the auxiliary acceptor (A’) in the D-A’-π-A structure of the designed organic dyes has the advantage of significantly decreasing the band gap, which leads to the broadening of the absorption band that is red-shifted and improves the photovoltaic characteristics compared to
Ref
. Theoretical results reveal that
M
1
, and
M
5
can be used as excellent sensitizer candidates for DSSC applications.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>38351165</pmid><doi>10.1007/s00894-024-05871-x</doi><tpages>1</tpages></addata></record> |
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| subjects | absorption Absorption spectra Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Context Density functional theory Dye-sensitized solar cells Dyes Energy conversion efficiency Molecular Medicine Optical properties Original Paper Theoretical and Computational Chemistry |
| title | Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells |
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