Graphene-decorated Indigo based Photosensitizers for DSSC applications: A DFT approach

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-03-10 DOI:10.1016/j.molstruc.2025.142026

Vipin Kumar, Prabhakar Chetti

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Abstract

Graphene nanocomposites have surfaced as a promising material for charge transfer-based dye-sensitized solar cell (DSSC) enhancement. Graphene nanocomposites coated with different metal oxides find extensive use in energy devices, including batteries, fuel cells, solar cells, sensors, electro-catalysis, and photo-catalysis. Nevertheless, little research has been done on these composite's potential use in DSSC applications. In this work, we investigated a multi-junction system consisting of D-A’-π-A sensitized (TiO₂)₁₆ nanocomposite at graphene oxide (dye@TiO₂@GO) and the influence of numerous π-bridges on the push-pull dye system's optical and photovoltaic properties in light-harvesting device. The highest absorption wavelength is observed for TH1 (623 nm) which further increases in adsorbed systems. By changing the spacer unit, it is shown that light sensitivity can be tuned from visible to near-infrared region. Numerous photovoltaic metrics have been used to assess the D-A'-π-A system's performance like HOMO-LUMO gap (∆E_g), oxidation potential of excited-state (E^dye*), open-circuit voltage (V_OC), free energy of electron injection (G_inj) and reorganization energy (Z) by using DFT/TD-DFT approach. The lowest ∆E_g (1.88 eV) is observed for TH1 and ∆E_g further decreases after adsorption on TiO₂ and GO. The lower Z_h is observed than Z_e for all the designed dyes and is lowest for dye TH5 (162 meV). The BZ5 dye demonstrates the highest power conversion efficiency of 12.66 % with J_SC value of 15 mA cm⁻². This study sheds light on the existing and potential future trends in graphene nanocomposite based DSSCs for improved solar device performance and enhanced solar light harvesting.

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石墨烯纳米复合材料是一种很有前途的材料，可用于增强基于电荷转移的染料敏化太阳能电池（DSSC）。涂覆了不同金属氧化物的石墨烯纳米复合材料被广泛应用于电池、燃料电池、太阳能电池、传感器、电催化和光催化等能源设备中。然而，有关这些复合材料在 DSSC 应用中的潜在用途的研究却很少。在这项工作中，我们研究了由氧化石墨烯（dye@TiO2@GO）上的 D-A'-π-A 敏化（TiO2）16 纳米复合材料（dye@TiO2@GO）组成的多结系统，以及在光收集装置中大量π桥对推挽染料系统的光学和光电特性的影响。TH1 的吸收波长最高（623 nm），在吸附系统中吸收波长进一步增加。研究表明，通过改变间隔单元，可将光敏感度从可见光区调整到近红外区。通过使用 DFT/TD-DFT 方法，许多光伏指标被用来评估 D-A'-π-A 系统的性能，如 HOMO-LUMO 间隙 (ΔEg)、激发态氧化电位 (Edye*)、开路电压 (VOC)、电子注入自由能 (Ginj) 和重组能 (Z)。TH1 的 ∆Eg 最低（1.88 eV），吸附在 TiO2 和 GO 上后，∆Eg 进一步降低。所有设计的染料的 Zh 值都比 Ze 值低，染料 TH5 的最低（162 meV）。BZ5 染料的功率转换效率最高，为 12.66%，JSC 值为 15 mA cm-2。本研究揭示了基于石墨烯纳米复合材料的 DSSC 的现有和潜在未来趋势，以提高太阳能设备的性能和增强太阳能光收集。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.