{"title":"用喹吖啶酮衍生物修饰核心对三苯胺基材料光伏特性的影响:理论研究","authors":"","doi":"10.1016/j.jphotochem.2024.115943","DOIUrl":null,"url":null,"abstract":"<div><p>The incorporation of quinacridone derivatives into the core of triphenylamine-based materials has a notable effect on their photovoltaic characteristics. By altering the electrical structure and optical characteristics, quinacridone derivatives substantially improve the photovoltaic performance of triphenylamine-based materials. By optimizing energy levels, improving charge transfer processes, and raising electron density at the acceptor end, the implementation of quinacridone derivatives improves photovoltaic performance. The utilization of theoretical probes offers valuable insights into optimizing photovoltaic qualities. Lower the HOMO-LUMO band gap better will be power conversion efficiency (PCE) and photovoltaic properties. Quinacridone derivatives are useful in improving the photovoltaic performance of materials based on triphenylamines, both through theoretical and experimental research. CAM-B3LYP/6-31G (d,p) in dichloromethane solvent yields satisfactory results for more investigation. A new hole-carrying system utilizing D-π-D and bis(4-methoxyphenyl)amino)phenyl as the donor unit is constructed. New compounds with quinacridone as a π-spacer were created. Eight novel molecules are built from (Q<sub>1</sub>-Q<sub>8</sub>) by altering the π-spacers. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) is used to calculate geometric parameters such as excitation energy, binding energy (E<sub>b</sub>), transition density matrix (TDM), frontier molecular orbitals (FMO), reorganizational energy for hole-transport, density of states, and absorption maxima. V<sub>oc</sub> for the D-π-D polymer system is investigated for the Q<sub>1</sub>-Q<sub>8</sub>:PC61BM complex. The research aims to create a material with superior hole transport capabilities that is also readily synthesized.</p></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":null,"pages":null},"PeriodicalIF":4.1000,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1010603024004878/pdfft?md5=fcfae895bfb77899eb5c9122a2a593e2&pid=1-s2.0-S1010603024004878-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study\",\"authors\":\"\",\"doi\":\"10.1016/j.jphotochem.2024.115943\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The incorporation of quinacridone derivatives into the core of triphenylamine-based materials has a notable effect on their photovoltaic characteristics. By altering the electrical structure and optical characteristics, quinacridone derivatives substantially improve the photovoltaic performance of triphenylamine-based materials. By optimizing energy levels, improving charge transfer processes, and raising electron density at the acceptor end, the implementation of quinacridone derivatives improves photovoltaic performance. The utilization of theoretical probes offers valuable insights into optimizing photovoltaic qualities. Lower the HOMO-LUMO band gap better will be power conversion efficiency (PCE) and photovoltaic properties. Quinacridone derivatives are useful in improving the photovoltaic performance of materials based on triphenylamines, both through theoretical and experimental research. CAM-B3LYP/6-31G (d,p) in dichloromethane solvent yields satisfactory results for more investigation. A new hole-carrying system utilizing D-π-D and bis(4-methoxyphenyl)amino)phenyl as the donor unit is constructed. New compounds with quinacridone as a π-spacer were created. Eight novel molecules are built from (Q<sub>1</sub>-Q<sub>8</sub>) by altering the π-spacers. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) is used to calculate geometric parameters such as excitation energy, binding energy (E<sub>b</sub>), transition density matrix (TDM), frontier molecular orbitals (FMO), reorganizational energy for hole-transport, density of states, and absorption maxima. V<sub>oc</sub> for the D-π-D polymer system is investigated for the Q<sub>1</sub>-Q<sub>8</sub>:PC61BM complex. The research aims to create a material with superior hole transport capabilities that is also readily synthesized.</p></div>\",\"PeriodicalId\":16782,\"journal\":{\"name\":\"Journal of Photochemistry and Photobiology A-chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.1000,\"publicationDate\":\"2024-08-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S1010603024004878/pdfft?md5=fcfae895bfb77899eb5c9122a2a593e2&pid=1-s2.0-S1010603024004878-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Photochemistry and Photobiology A-chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1010603024004878\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Photochemistry and Photobiology A-chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1010603024004878","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study
The incorporation of quinacridone derivatives into the core of triphenylamine-based materials has a notable effect on their photovoltaic characteristics. By altering the electrical structure and optical characteristics, quinacridone derivatives substantially improve the photovoltaic performance of triphenylamine-based materials. By optimizing energy levels, improving charge transfer processes, and raising electron density at the acceptor end, the implementation of quinacridone derivatives improves photovoltaic performance. The utilization of theoretical probes offers valuable insights into optimizing photovoltaic qualities. Lower the HOMO-LUMO band gap better will be power conversion efficiency (PCE) and photovoltaic properties. Quinacridone derivatives are useful in improving the photovoltaic performance of materials based on triphenylamines, both through theoretical and experimental research. CAM-B3LYP/6-31G (d,p) in dichloromethane solvent yields satisfactory results for more investigation. A new hole-carrying system utilizing D-π-D and bis(4-methoxyphenyl)amino)phenyl as the donor unit is constructed. New compounds with quinacridone as a π-spacer were created. Eight novel molecules are built from (Q1-Q8) by altering the π-spacers. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) is used to calculate geometric parameters such as excitation energy, binding energy (Eb), transition density matrix (TDM), frontier molecular orbitals (FMO), reorganizational energy for hole-transport, density of states, and absorption maxima. Voc for the D-π-D polymer system is investigated for the Q1-Q8:PC61BM complex. The research aims to create a material with superior hole transport capabilities that is also readily synthesized.
期刊介绍:
JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds.
All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor).
The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.