Charge-separated sensitizers with enhanced intramolecular charge transfer for dye-sensitized solar cells: Insight from structure-performance relationship

Sun, Haiya; Liu, Dongzhi; Wang, Tianyang; Li, Ping-An; Bridgmohan, Chelsea N.; Li, Wei; Lü, Ting; Hu, Wenping; Wang, Lichang

doi:10.1016/j.orgel.2018.06.045

Cited by 26 publications

(13 citation statements)

References 46 publications

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“…Dye sensitized titanium oxides as the narrow band photoactive materials have been applied in photoelectric technologies, especially in dye sensitized solar cells (DSSCs). − More importantly, dye sensitized titanium oxides have received growing attention with respect to the devices that integrated with various photoelectric technologies. , They are also used in the band gap adjustable photocatalytic materials to increase light energy utilization. , Therefore, the studies on models of dye sensitized titanium oxides have attracted wide interest. However, most calculations on DSSCs are based only on the organic dye itself. − On the other hand the model structures of organic–inorganic dye–TiO materials used for calculation were mainly the theoretically simulated structures. , …”

Section: Introductionmentioning

confidence: 99%

Molecular Model of Dye Sensitized Titanium Oxides Based on Aryl-Amine Dye Anchored Titanium Oxo Clusters

et al. 2019

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Model studies on dye sensitized titanium oxides have attracted wide interest with respect to their importance in understanding photoelectric and photophysical processes. Ligand modified titanium oxo clusters (TOCs) have been considered as the most appropriate models for dye sensitized solar cells (DSSCs) on the basis of their atomically precise structures. However, the ligands used previously in TOC models were seldom the dyes that really applied in DSSCs due to the difficulty with which the crystals of the dye anchored TOCs are obtained. We report herein a series of TOCs with the popularly used arylaminecyanoacrylate dyes. As the closest model of DSSCs, the TOCs were studied by DFT calculations based on their accurate structural information. They have also been applied to photoelectric conversion evaluation by a solar cell device. Both the theoretical and application results showed that the synergistic effect of intradye molecular charge transfer (ICT) and dye to TiO cluster charge transfer (LMCT) is important in increasing the power conversion efficiency.

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Section: Introductionmentioning

confidence: 99%

Molecular Model of Dye Sensitized Titanium Oxides Based on Aryl-Amine Dye Anchored Titanium Oxo Clusters

et al. 2019

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“…This treatment allows accessing the electron and the hole distribution in the excited state and identifying their delocalisation [39]. In this way, one can visualise electronic excitation processes such as CT [39], which is of direct relevance in optoelectronic materials [24,40,41]. For this, we divided each compound into fragments to facilitate the interpretation of the results (Fig.…”

Section: Optical Propertiesmentioning

confidence: 99%

Predicting the substituent effects in the optical and electrochemical properties of N,N′-substituted isoindigos

Kiss

Corbet

Simeth

et al. 2021

Photochem Photobiol Sci

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Isoindigo, the structural isomer of the well-known dye indigo, has seen a major revival recently because of the increasing interest of its use as a potential drug core structure and for the development of organic photovoltaic materials. Highly beneficial for diverse applications are its facile synthesis, straightforward functionalisation and the broad absorption band in the visible range. Moreover, its intrinsic electron deficiency renders isoindigo a promising acceptor structure in bulk heterojunction architectures. Here we present new insights into the substituent effects of N-functionalised isoindigos, developing a reliable and fast in silico screening approach of a library of compounds. Using experimental UV–Vis and electrochemical data increased the accuracy of the TD-DFT method employed. This procedure allowed us to accurately predict the optical and electrochemical properties of N-functionalised isoindigos and the elucidation of the relationship between substituent effects and electronic properties. Graphic abstract

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“…In general, the overall conversion efficiency of DSSCs is tested under standard irradiation conditions (100 mW cm 2 , AM 1.5). Over the past decade, we have investigated various dye molecules and their derivatives in the attempt to understand and tune their photophysical properties to maximize the cell efficiency [ 55 , 56 , 57 , 58 , 59 , 60 , 61 ]. These studies and the experience in fabricating solar cell devices have demonstrated that any significant improvements in cell efficiency of DSSCs cannot be achieved without in-depth studies of dye aggregation.…”

Section: Operating Principle and Characterization Parameters Of Dsmentioning

confidence: 99%

Cause, Regulation and Utilization of Dye Aggregation in Dye-Sensitized Solar Cells

Testoff

Wang

2020

Molecules

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As an important member of third generation solar cell, dye-sensitized solar cells (DSSCs) have the advantages of being low cost, having an easy fabrication process, utilizing rich raw materials and a high-power conversion efficiency (PCE), prompting nearly three decades as a research hotspot. Recently, increasing the photoelectric conversion efficiency of DSSCs has proven troublesome. Sensitizers, as the most important part, are no longer limited to molecular engineering, and the regulation of dye aggregation has become a widely held concern, especially in liquid DSSCs. This review first presents the operational mechanism of liquid and solid-state dye-sensitized solar cells, including the influencing factors of various parameters on device efficiency. Secondly, the mechanism of dye aggregation was explained by molecular exciton theory, and the influence of various factors on dye aggregation was summarized. We focused on a review of several methods for regulating dye aggregation in liquid and solid-state dye-sensitized solar cells, and the advantages and disadvantages of these methods were analyzed. In addition, the important application of quantum computational chemistry in the study of dye aggregation was introduced. Finally, an outlook was proposed that utilizing the advantages of dye aggregation by combining molecular engineering with dye aggregation regulation is a research direction to improve the performance of liquid DSSCs in the future. For solid-state dye-sensitized solar cells (ssDSSCs), the effects of solid electrolytes also need to be taken into account.

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Charge-separated sensitizers with enhanced intramolecular charge transfer for dye-sensitized solar cells: Insight from structure-performance relationship

Cited by 26 publications

References 46 publications

Molecular Model of Dye Sensitized Titanium Oxides Based on Aryl-Amine Dye Anchored Titanium Oxo Clusters

Molecular Model of Dye Sensitized Titanium Oxides Based on Aryl-Amine Dye Anchored Titanium Oxo Clusters

Predicting the substituent effects in the optical and electrochemical properties of N,N′-substituted isoindigos

Cause, Regulation and Utilization of Dye Aggregation in Dye-Sensitized Solar Cells

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