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Indolo[3,2- <i>b</i> ]indole donor-based D–π–A dyes for DSCs: investigating the role of π-spacers towards recombination
摘要： Dye solar cells (DSCs) are gaining increasing interest since the recent realization of their high-performance in low/indoor light environments. Fused conjugated metal-free organic dyes have become a prominent class of dyes used in DSC in recent times by virtue of their better backbone rigidity, efficient charge transport properties, and the opportunity they provide for further structural modifications. Herein, we report the synthesis and characterization of three metal-free D–π–A organic dyes employing indolo[3,2-b]indole as the donor unit. The optical, electrochemical and photovoltaic properties have been analyzed in detail as a function of π-spacers, namely, benzene (IID-1), thiophene (IID-2) and furan (IID-3). Eventually, the best performance was demonstrated by the dye bearing benzene as the π-spacer. The role of recombination in determining the photovoltaic performance as a function of the nature of π-spacers was explored in detail, using various perturbation techniques on the fabricated devices, and compared with the results obtained from molecular orbital calculations.
关键词： π-spacers,Recombination,2-b]indole,Dye solar cells,Indolo[3,Photovoltaic performance,D–π–A dyes
更新于2025-09-19 17:15:36
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Effects of physical orientation of dye molecules and molecular orbitals on performance of solid-state dye sensitized solar cells
摘要： Performance of Dye-sensitized devices depends on the photon absorption and carrier injection properties of the sensitizer (dye). The orientation of the dye molecule affects the photon absorption cross-section, injection efficiency and carrier transport. These effects are studied, using three variants of cyanine dyes in n-TiO2/Dye/p-CuSCN heterojunction. The results show correlation of dye-molecule’s orientation on the short-circuit-photocurrent (Isc). The open-circuit-voltage (Voc) is also subjective. The orientation of the dye molecule influence the photon-harvesting efficiency and obstruct the hole-conductor penetrating onto the working-electrode. Additionally, Cumulative effects of e-e, e-h, spin-coupling and HOMO/LUMO distribution are identified.
关键词： Molecular orbitals,Cyanine dye,Dye solar cells,HOMO/LUMO,Molecule-orientation
更新于2025-09-16 10:30:52
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Structure-property relationship of novel monosubstituted Ru (II) complexes for high photocurrent and high efficiency DSSCs: Influence of donor versus acceptor ancillary ligand on DSSCs performance
摘要： Two novel high molar extinction coefficient monosubstituted-bipy Ru (II) complexes, IA-5 and IA-6, based on D-D-π and π-A-π-A ancillary ligands were synthesized with the aid of Knoevenagel reaction, to study the influence of the electron donor and electron acceptor ancillary ligand and number of anchoring group (COOH) on the light harvesting efficiency (LHE), ground and excited state oxidation potentials, incident-photon-to-current conversion efficiency (IPCE), short-circuit photocurrent density (J), and total solar-to-electric conversion efficiency (%η) for DSSCs, and their device performances were studied and showed a maximum of PCE of 7.81% (JSC = 17.61 mA cm?2, VOC = 0.69 V and FF = 64.05%) for dye IA-6 compared to PCE of 7.74% (JSC = 15.83 mA cm?2, VOC = 0.74 V and FF = 65.37%) for N719 dye. The photophysical and photoelectrochemical properties discussed herein addressed the significant impact of the electron donor and electron acceptor ancillary ligand and the number of anchoring groups on JSC and %η in DSSCs. The molecular structures of IA-5 and IA-6 were characterized using UV–Vis, emission spectrophotometry, FT-IR, ESI-MS, and 1H NMR. To probe the interrelationship between the chemical structure, photophysical and photoelectrochemical properties, molecular modeling studies, implemented in Gaussian, were employed. DFT/TD-DFT calculations were used to calculate the thermodynamics and electronic properties of IA-5 and IA-6 including HOMO and LUMO isosurfaces, lowest singlet-singlet electronic transitions (E0-0), ground and excited states oxidation potentials, GSOP and ESOP, which were in excellent agreement with the experimental results. Surprisingly, the insertion of the strong electron acceptor benzodithiazole in the ancillary ligand of IA-5 showed that the frontier LUMO shifted by 100% from 2,2′-bipyridyl-4,4′-dicarboxlic acid to the ancillary ligand containing benzodithiazole with electron injection accomplished from the anchoring group tethered to benzodithiazole. This new finding of relocating the LUMO from bipy-dicarboxylic acid to the other ancillary ligand would open the door for the molecular engineering of better light harvesting and more efficient Ru (II) complexes for DSSCs.
关键词： DFT and TD-DFT,Electron acceptor,Dye solar cells,Molecular modeling,Electron donor,Solar-to-electric conversion
更新于2025-09-10 09:29:36