Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study
In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the L...
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| Veröffentlicht in: | Chemical papers 2021, Vol.75 (1), p.197-203 |
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| creator | Suresh Elias, Steffi Grace Sivalingam, Tamilarasu Madhu, Prakasam |
| description | In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. The calculated results of the design dye reveal that dye D3 can be used as a potential sensitizer for DSSCs. |
| doi_str_mv | 10.1007/s11696-020-01285-0 |
| format | Article |
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First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. The calculated results of the design dye reveal that dye D3 can be used as a potential sensitizer for DSSCs.</description><identifier>ISSN: 2585-7290</identifier><identifier>ISSN: 0366-6352</identifier><identifier>EISSN: 1336-9075</identifier><identifier>DOI: 10.1007/s11696-020-01285-0</identifier><language>eng</language><publisher>Cham: Springer International Publishing</publisher><subject>Biochemistry ; Biotechnology ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Circuits ; Conjugation ; Dipole moments ; Dye-sensitized solar cells ; Dyes ; Electrons ; Energy levels ; First principles ; Industrial Chemistry/Chemical Engineering ; Materials Science ; Medicinal Chemistry ; Molecular orbitals ; Original Paper ; Photovoltaic cells ; Regeneration ; Short circuit currents</subject><ispartof>Chemical papers, 2021, Vol.75 (1), p.197-203</ispartof><rights>Institute of Chemistry, Slovak Academy of Sciences 2020</rights><rights>Institute of Chemistry, Slovak Academy of Sciences 2020.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c314t-5c5266af42a81d7577034e5181bc53236be952135c26a2b0ba69709805a1ea6f3</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/s11696-020-01285-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11696-020-01285-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Suresh Elias, Steffi Grace</creatorcontrib><creatorcontrib>Sivalingam, Tamilarasu</creatorcontrib><creatorcontrib>Madhu, Prakasam</creatorcontrib><title>Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study</title><title>Chemical papers</title><addtitle>Chem. Pap</addtitle><description>In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. 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Pap</stitle><date>2021</date><risdate>2021</risdate><volume>75</volume><issue>1</issue><spage>197</spage><epage>203</epage><pages>197-203</pages><issn>2585-7290</issn><issn>0366-6352</issn><eissn>1336-9075</eissn><abstract>In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. 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| ispartof | Chemical papers, 2021, Vol.75 (1), p.197-203 |
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| language | eng |
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| subjects | Biochemistry Biotechnology Chemistry Chemistry and Materials Science Chemistry/Food Science Circuits Conjugation Dipole moments Dye-sensitized solar cells Dyes Electrons Energy levels First principles Industrial Chemistry/Chemical Engineering Materials Science Medicinal Chemistry Molecular orbitals Original Paper Photovoltaic cells Regeneration Short circuit currents |
| title | Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study |
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