Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells
In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional t...
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| Veröffentlicht in: | RSC advances 2021-01, Vol.11 (5), p.3071-3078 |
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| container_title | RSC advances |
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| creator | Lin, Chundan Liu, Yanbing Shao, Di Wang, Guochen Xu, Huiying Shao, Changjin Zhang, Wansong Yang, Zhenqing |
| description | In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO2(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices. |
| doi_str_mv | 10.1039/d0ra08815c |
| format | Article |
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The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO2(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices.</description><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d0ra08815c</identifier><identifier>PMID: 35424241</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Absorption spectra ; Chemistry ; Density functional theory ; Density of states ; Design ; Donors (electronic) ; Dye-sensitized solar cells ; Dyes ; Electron transfer ; Electronic structure ; Electrons ; Energy gap ; Molecular orbitals ; Photovoltaic cells ; Structural stability ; Titanium dioxide</subject><ispartof>RSC advances, 2021-01, Vol.11 (5), p.3071-3078</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><rights>This journal is © The Royal Society of Chemistry 2021 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693801/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693801/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,724,777,781,861,882,27905,27906,53772,53774</link.rule.ids></links><search><creatorcontrib>Lin, Chundan</creatorcontrib><creatorcontrib>Liu, Yanbing</creatorcontrib><creatorcontrib>Shao, Di</creatorcontrib><creatorcontrib>Wang, Guochen</creatorcontrib><creatorcontrib>Xu, Huiying</creatorcontrib><creatorcontrib>Shao, Changjin</creatorcontrib><creatorcontrib>Zhang, Wansong</creatorcontrib><creatorcontrib>Yang, Zhenqing</creatorcontrib><title>Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells</title><title>RSC advances</title><description>In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO2(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices.</description><subject>Absorption spectra</subject><subject>Chemistry</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Design</subject><subject>Donors (electronic)</subject><subject>Dye-sensitized solar cells</subject><subject>Dyes</subject><subject>Electron transfer</subject><subject>Electronic structure</subject><subject>Electrons</subject><subject>Energy gap</subject><subject>Molecular orbitals</subject><subject>Photovoltaic cells</subject><subject>Structural stability</subject><subject>Titanium dioxide</subject><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkc1KxDAQx4MguuhefIKAl_VQN2natLkI4jcs7EXPJU0mmqVNatIK9R18Z-PHRWdgZmD-_IaZQeiEknNKmFhrEiSpa1qqPbTIScGznHBxiJYx7kgyXtKc0wN0yMoiT04X6OMaXLTjjM3k1Gi9kx0eX8CHGWuI9tlhb7D2U9tBSs4HrGeIWDqNoQM1Bu_wGKSLBgJOdequH-02X1FCz7Dy_eATHnCc4wh9xOaHkMXvsfYdNI6-kwEr6Lp4jPaN7CIsf_MRerq9eby6zzbbu4ery002MFKNmSFCCkpqwatal0K3moiaVaYgpWKaUqOkKZQSXImci4KquhBl2QpGFFW81ewIXfxwh6ntQStwaYeuGYLtZZgbL23zt-PsS_Ps35qaC1YTmgCrX0DwrxPEselt_FpBOvBTbPJ0ap4-QaokPf0n3fkppDsnVVEJXtAU2CefP4wq</recordid><startdate>20210113</startdate><enddate>20210113</enddate><creator>Lin, Chundan</creator><creator>Liu, Yanbing</creator><creator>Shao, Di</creator><creator>Wang, Guochen</creator><creator>Xu, Huiying</creator><creator>Shao, Changjin</creator><creator>Zhang, Wansong</creator><creator>Yang, Zhenqing</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20210113</creationdate><title>Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells</title><author>Lin, Chundan ; Liu, Yanbing ; Shao, Di ; Wang, Guochen ; Xu, Huiying ; Shao, Changjin ; Zhang, Wansong ; Yang, Zhenqing</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p307t-f09a91089678d59dbd09837f405c3d11fcaf4cc96c926941c84955b930c1c6bd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Absorption spectra</topic><topic>Chemistry</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Design</topic><topic>Donors (electronic)</topic><topic>Dye-sensitized solar cells</topic><topic>Dyes</topic><topic>Electron transfer</topic><topic>Electronic structure</topic><topic>Electrons</topic><topic>Energy gap</topic><topic>Molecular orbitals</topic><topic>Photovoltaic cells</topic><topic>Structural stability</topic><topic>Titanium dioxide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lin, Chundan</creatorcontrib><creatorcontrib>Liu, Yanbing</creatorcontrib><creatorcontrib>Shao, Di</creatorcontrib><creatorcontrib>Wang, Guochen</creatorcontrib><creatorcontrib>Xu, Huiying</creatorcontrib><creatorcontrib>Shao, Changjin</creatorcontrib><creatorcontrib>Zhang, Wansong</creatorcontrib><creatorcontrib>Yang, Zhenqing</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lin, Chundan</au><au>Liu, Yanbing</au><au>Shao, Di</au><au>Wang, Guochen</au><au>Xu, Huiying</au><au>Shao, Changjin</au><au>Zhang, Wansong</au><au>Yang, Zhenqing</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells</atitle><jtitle>RSC advances</jtitle><date>2021-01-13</date><risdate>2021</risdate><volume>11</volume><issue>5</issue><spage>3071</spage><epage>3078</epage><pages>3071-3078</pages><eissn>2046-2069</eissn><abstract>In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT) and time-dependent DFT (TDDFT). The molar extinction coefficients of all designed dyes are higher than WD8. It's fascinating that ME106 exhibits a smallest energy gap and 75 nm redshifts compared to WD8. The results of calculations reveal that ME101–ME106/TiO2(101) surfaces are more stable than WD8, double donor dyes have sufficient electron injection driving force and have very strong transfer electron ability. It is expected that the design of double donors can provide a new understanding and guidance for the investigation of high efficiency dye-sensitized devices.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>35424241</pmid><doi>10.1039/d0ra08815c</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Absorption spectra Chemistry Density functional theory Density of states Design Donors (electronic) Dye-sensitized solar cells Dyes Electron transfer Electronic structure Electrons Energy gap Molecular orbitals Photovoltaic cells Structural stability Titanium dioxide |
| title | Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells |
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