A comprehensive investigation of donor-dcceptor anthraquinone derivatives as versatile and efficient photosensitisers for dye-sensitised solar cells

IF 4.1 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2024-11-12 DOI:10.1016/j.jphotochem.2024.116150

Ricardo C. Pereira, Marta Pineiro, J. Sérgio Seixas de Melo

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Abstract

A new metal-free anthraquinone donor–acceptor-π-anchor (D-A-π-A) design was developed using unsymmetrically substituted anthraquinone (ATQ) derivatives functionalized with bromine (Br), diphenylamine (DPA), indoline (Ind), BrATQBzOH, DPAATQBzOH, and IndATQBzOH. The synthesised compounds, functionalized with an anchor group (ethynylbenzoic acid), have been evaluated in practical dye-sensitised solar cell (DSSC) devices to improve electron injection efficiency. Their properties and applicability were analysed and rationalised based on their energy levels and parameters derived from the current–voltage (I-V) curve analysis in real devices. Femtosecond transient absorption measurements of the sensitiser IndATQBzOH with TiO₂ revealed distinct excited state dynamics and charge transfer properties, highlighting the influence of the semiconductor interface. In addition, Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) electronic quantum calculations were performed, which revealed that the new anthraquinone-based dyes exhibit optimal coplanarity for efficient electron transfer, with their LUMO and HOMO energy levels facilitating electron injection into TiO₂. In contrast to the low efficiencies found for previously studied anthraquinone derivatives, with maximum photocurrent efficiencies (PCE) below 0.2%, 9,10-anthraquinone derivatives were used as acceptors attached to suitable donors (DPA or Ind), yielding PCE above 1%.

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全面研究作为染料敏化太阳能电池多功能高效光敏剂的供体-受体蒽醌衍生物

利用溴（Br）、二苯胺（DPA）、吲哚啉（Ind）、BrATQBzOH、DPAATQBzOH 和 IndATQBzOH 官能化的非对称取代蒽醌（ATQ）衍生物，开发了一种新的无金属蒽醌供体-受体-π-锚（D-A-π-A）设计。合成的化合物被锚基（乙炔苯甲酸）功能化，已在实用的染料敏化太阳能电池（DSSC）装置中进行了评估，以提高电子注入效率。根据实际装置中的电流-电压（I-V）曲线分析得出的能级和参数，对它们的特性和适用性进行了分析和合理化。对增感剂 IndATQBzOH 和 TiO2 的飞秒瞬态吸收测量显示了不同的激发态动力学和电荷转移特性，突出了半导体界面的影响。此外，还进行了密度泛函理论（DFT）和时变 DFT（TDDFT）电子量子计算，结果表明新的蒽醌基染料表现出最佳共面性，有利于高效电子转移，其 LUMO 和 HOMO 能级有利于电子注入 TiO2。与之前研究的蒽醌衍生物效率低（最大光电流效率（PCE）低于 0.2%）不同，9,10-蒽醌衍生物被用作连接到合适供体（DPA 或 Ind）上的受体，产生的 PCE 高于 1%。

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来源期刊

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

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.