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Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers
摘要： In this work, we carried out a theoretical study in which DFT and TD-DFT calculations of a series of six new organic dyes that incorporate N,N-alkylamine as an electron donor and a cyanoacrylic acid group as an electron acceptor and anchoring group were performed. In each dye, the donor and the acceptor were bridged by six different π-conjugated spacers consisting of an auxiliary donor group (3,4-ethylenedioxythiophene, EDOT) or an auxiliary acceptor group (benzothiadiazole, BTZ or diketopyrrolopyrrole, DPP) that was linked to either thiophene or phenyl. EHOMO, ELUMO, Egap, λmax, Eex, the open-circuit photovoltage (Voc), the light-harvesting efficiency (LHE), and the free injection energy (ΔGinject) were calculated for all of the dyes to compare their photovoltaic performance. The effects of the incorporation of an additional acceptor group (DPP or BTZ) or an additional donor group (EDOT) into the π-bridge on the geometry, electronic structure, and photovoltaic performance of each designed dye were explored. The study shows that modifying the dye skeleton can greatly improve the performance of the dye and increase its power conversion efficiency. It also reveals that all of the studied dyes are promising candidates for an effective DSSC sensitizer, especially those that include the acceptor group DPP in the π-bridge.
关键词： DSSC,BTZ,N,N-alkylamine,DPP,EDOT
更新于2025-09-23 15:22:29
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Effects on optoelectronic performances of EDOT end-capped oligomers and electrochromic polymers by varying thienothiophene cores
摘要： Four 3,4-ethylenedoxythiophene (EDOT) end-capped oligomers employing single bond, EDOT, thieno[3,2-b]thiophene (TT) and dithieno[3,4-b;3′,4′-d]thiophene (DTT) units as bridge cores were synthesized and their polymers have been grown electrochemically. To reveal the relationship of structure-performance, the physicochemical properties, energy gaps, micromorphology, and photoelectrochemical behaviors of the oligomers or their polymers were systematically studied. These oligomers with planar rigid structures exhibit gradually narrowed molecular band gaps benefiting from their extended molecular conjugative degrees. These polymers present high electrochromic performances such as the higher optical contrast (59.61%) and coloring efficiency (288.37 cm2 C–1), excellent stability and colour persistence. As a result, increasing cofacial conjugation degrees via integration of TT or DTT into polymer backbone is an efficient method to encourage the intermolecular π-interaction, which brings broad and strong absorption and promote the carriers rapidly transport in polymer backbones to enhance the photoelectric performances. This study will provide promising electrochromic polymers for display applications.
关键词： thienothiophene,electrochromism,EDOT,conjugated polymers,electrosynthesis
更新于2025-09-23 15:22:29
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Electrochemical and optical characterization of a multielectrochromic copolymer based on 3,4-ethylenedioxythiophene and functionalized dithienylpyrrole derivative
摘要： A novel conjugated copolymer, namely poly(3,4-ethylenedioxythiophene-co-1-(3,5-bis(trifluoromethyl)phenyl)-2,5-di(thiophen-2-yl)-1H-pyrrole) (P(EDOT-co-1)) was synthesized via electropolymerization method from a mixture of 3,4-ethylenedioxythiophene and 1-(3,5-bis(trifluoromethyl)phenyl)-2,5-di(thiophen-2-yl)-1H-pyrrole comonomers. The corresponding copolymer has an optical band gap of 1.7 eV and 41% optical contrast at 525 nm with a coloration efficiency of 258 cm2/C and 1.4 s switching time. The copolymer has a multi-electrochromic behavior: It has dark purple, purple, gray, green and cyan colors at different oxidation states. Electrochemical stability of P(EDOT-co-1) copolymer was also investigated and it was observed that the copolymer retained 86% of its stability under ambient conditions in the presence of oxygen (without purging the electrolyte solution with any inert gas) according to the current density and 83% according to the deposited charge even after 1000 redox cycles.
关键词： Copolymerization,SNS,3,4-Ethylenedioxythiophene,EDOT,Multielectrochromism, dithienylpyrrole,Electropolymerization,1,4-di(thiophen-2-yl)butane-1,4-dione,3,5-bis(trifluoromethyl)benzenamine
更新于2025-09-23 15:21:01