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The influence of three diphenylpyran isomer co-sensitizers with different sterical structures on N719-based dye sensitized solar cells.

ABSTRACT: Aiming to explore the relationship between the molecular structure and photovoltaic performance, three pyran isomer dyes DO, DM and DP were synthesized and applied as a co-sensitizer with N719 dye in dye-sensitized solar cells (DSCs). These sensitizers were investigated by theoretical calculation, UV-vis absorption spectroscopy and cyclic voltammetry measurement to understand their structure, optical and electrochemical properties. The DSC devices based on N719 and the co-sensitizers were characterized using I-V tests, incident photon-to-current conversion efficiency and electrochemical impedance spectroscopy measurements. As compared to the standard N719-based DSCs, the co-sensitization system of N719 and DM with the most sterical structure exhibited an enhancement of the power conversion efficiency (PCE) by 18% from 7.60% to 8.96%. Both the short-circuit photocurrent density (J _sc) and open-circuit voltage (V _oc) of the co-sensitized systems were increased resulting from the better maintained N719 dye loading amount on TiO₂ as well as the prevention of dye aggregation. Co-sensitization of the DO molecule with less steric hindrance reduced the desorbed N719 dye amount by half leading to a decline of the photo-harvesting ability and photocurrent generation in DSCs.

SUBMITTER: Wang X

PROVIDER: S-EPMC9058243 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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The influence of three diphenylpyran isomer co-sensitizers with different sterical structures on N719-based dye sensitized solar cells.

Wang Xinxin X Hang Xiuhua X Bolag Altan A Yun Wu W Bao Tana T Ning Jun J Alata Hexig H Ojiyed Tegus T

RSC advances 20201101 71

Aiming to explore the relationship between the molecular structure and photovoltaic performance, three pyran isomer dyes DO, DM and DP were synthesized and applied as a co-sensitizer with N719 dye in dye-sensitized solar cells (DSCs). These sensitizers were investigated by theoretical calculation, UV-vis absorption spectroscopy and cyclic voltammetry measurement to understand their structure, optical and electrochemical properties. The DSC devices based on N719 and the co-sensitizers were charac ...[more]

PMID: 35519685

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Project description:In this feature article, we discuss the fundamental use of materials-characterization methods that directly determine structural information on the dye···TiO2 interface in dye-sensitized solar cells (DSCs). This interface is usually buried within the DSC and submerged in solvent and electrolyte, which renders such metrological work nontrivial. We will show how ex-situ X-ray reflectometry (XRR), atomic-force microscopy (AFM), grazing-incidence X-ray scattering (GIXS), pair-distribution-function analysis of X-ray diffraction data (gaPDF), and in-situ neutron reflectometry (NR) can be used to deliver specific structural information on the dye···TiO2 interface regarding dye anchoring, dye aggregation, molecular dye orientation, intermolecular spacing between dye molecules, interactions between the dye molecules and the TiO2 surface, and interactions between the dye molecules and the electrolyte components and precursors. Some of these materials-characterization techniques have been developed specifically for this purpose. We will demonstrate how the direct acquisition of such information from materials-characterization experiments is crucial for assembling a holistic structural picture of this interface, which in turn can be used to develop DSC design guidelines. Moreover, we will show how these methodologies can be used in the experimental-validation process of "design-to-device" pipelines for big-data- and machine-learning-based materials discovery. We conclude with an outlook on further developments of this design-to-device approach as well as the materials characterization of more dye···TiO2 interfacial structures that involve known DSC dyes using the methods described herein. In addition, we propose to combine these formally disparate metrologies so that their complementary merits can be exploited simultaneously. New metrologies of this kind could serve as a "one-stop-shop" for the materials characterization of surfaces, interfaces, and bulk structures in DSCs and other devices with layered architectures.

Project description:Six new bio-inspired flavylium salts were synthesized and investigated by a combined computational and experimental study for dye-sensitized solar cell applications. The compounds were characterized by FT-IR, UV-Vis, NMR spectroscopy, and LC-MS spectrometry techniques. The pH-dependent photochromic properties of the flavylium dyes were investigated through a UV-Vis spectroscopy study and revealed that they follow the same network of chemical reactions as anthocyanins upon pH changes. The structural and electronic properties of the dyes were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Geometry optimization calculation revealed that all dyes, regardless of the specie, flavylium cations or quinoidal bases, present a planar geometry. The photovoltaic performances of the dyes, in both flavylium and quinoidal base forms, were evaluated by the HOMO and LUMO energies and by calculating the light-harvesting efficiencies, the free energy change of electron injection, and the free energy change regeneration. The MO analysis showed that all dyes can inject electrons into the conduction band of the TiO2 upon excitation and that the redox couple can regenerate the oxidized dyes. The results obtained for the free energy change of electron injection suggest that the quinoidal bases should inject electrons into the semiconductor more efficiently than the flavylium cations. The values for the free energy change regeneration showed that the redox electrolyte can easily regenerate all dyes. Dipole moment analysis was also performed. DSSCs based on the dyes, in both flavylium and quinoidal base forms, were assembled, and their photovoltaic performances were evaluated by measuring the open-circuit voltage, the short circuit current density, the fill factor, and the energy conversion efficiency. Results obtained by both experimental and computational studies showed that the overall performances of the DSSCs with the quinoidal forms were better than those obtained with the flavylium cations dyes.

Dataset Information

The influence of three diphenylpyran isomer co-sensitizers with different sterical structures on N719-based dye sensitized solar cells.

Publications

The influence of three diphenylpyran isomer co-sensitizers with different sterical structures on N719-based dye sensitized solar cells.

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