Efficiency difference between furan- and thiophene-based D–π–A dyes in DSSCs explained by theoretical calculations

Jin, Xiaogao; Sun, Libo; Li, Dongyuan; Wang, Chenglong; Bai, Fu‐Quan

doi:10.1039/c8ra04450c

Cited by 11 publications

(7 citation statements)

References 56 publications

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“…A dye-sensitized solar cell (DSSC) has become one of the most popular solar cells in the world, and its performance has been continuously improved in the past few decades because of its low cost and the wide variety of molecules that can be used as dyes, so it has unlimited development potential. − A typical DSSC must have the following components: conductive glass, dye adsorbed TiO 2 nanocrystalline film, electrolyte between the poles and Pt counter electrode set. − The wide band gap of TiO 2 nanocrystalline film (3.2 eV) result in the fact that visible light cannot directly make it respond. After adsorbing a layer of dyes on the surface, the sensitizers can absorb sunlight and generate electrons transfer.…”

Section: Introductionmentioning

confidence: 99%

Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots

Wang

Song

et al. 2019

J. Phys. Chem. A

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The main purpose of this work is to explore the effect of graphene quantum dots (GR) filling the photosensitive layer. The multibranched dye JH-1 as the photoactive layer material was used to analyze the non-negligible role of graphene quantum dots from the perspectives of optimized structure, electrochemical parameters, optical properties, nonlinear optical (NLO) switch, and external electric field. The results demonstrated that the graphene quantum dots not only improve the optical properties of solar cells but also control the electron transfer in the photosensitive layer molecules under the manipulation of a specific external electric field. When the external electric field intensity is below 20 × 10 −4 au, the excess electron orbital does not change. When the external electric field reaches 25 × 10 −4 au, the excess electron orbital on the graphene quantum dots evolves. This discovery allows the electron transfer from the photosensitive layer, which should be controlled by the NLO switch. In addition, the optical properties of sensitizers showed regular evolution in the external electric field, which provides an effective way to improve the performance. Comprehensive analysis indicated that the doping of graphene quantum dots with the photosensitive layer can be used as a new way to improve the photoelectric conversion efficiency of solar cells.

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Section: Introductionmentioning

confidence: 99%

Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots

Wang

Song

et al. 2019

J. Phys. Chem. A

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“…The ∆ L−H values of adsorbed systems show a decrease in the order: D10@TiO2 > D7@TiO2 > D8@TiO2 > D11@TiO2 > D5@TiO2 > D6@TiO2 > D2@TiO2 > D9@TiO2, hence, this the order in which the charge transfer ability increases. The shift of the CB of the semiconductor (∆CB) when the dye is adsorbed can be expressed using the following equation [60]:…”

Section: Optical Propertiesmentioning

confidence: 99%

From molecule to device: DFT and SCAPS-1D simulations on the effect of aromaticity of π-linkers on enhancing the performance of anthanthrene-based dyes with D-π-A configuration in dye‐sensitized solar cells

Wazzan

Soliman

Jha

2023

Preprint

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It is essential to interpret and analyze the performance and effectiveness of dye which acts as the photon harvester component in dye-sensitized solar cells (DSSCs) applications with a molecular level insight. D2 dye was tested experimentally and proved to perform better than other investigated dyes. D2 in the fabricated solar cell achieved 690 mV of open-circuit voltage (\({\text{V}}_{\text{o}\text{c}}\)), 0.73 fill factor (\(\text{F}\text{F})\), 10.40 mA.cm− 2 of sort-circuit current (\({\text{J}}_{\text{s}\text{c}}\)), and a 5.27% of power conversion efficiency (\({\eta }\)). D2 is E)-2-cyano-3-(5-(10-(4-(di-p-tolylamino)phenyl)-6,12-bis(octyloxy)naphtho[7,8,1,2,3-nopqr]tetraphen-4-yl)thiophen-2-yl)acrylic acid compound with anthanthrene core as a π-linker substituted at 6–12 positions with nonane alkyl groups. The chemical structure engineering of D2 photosensitizer is predicted to have a significant role in DSSC devices. This work replaced the anthanthrene core with 694 kJ/mol resonance energy with other aromatic cores with different resonance energies (ranging from 255 to 529 kJ/mol). Seven dyes were designed to examine the effects of resonance energies of π-aromatic linker on the geometrical, optical, and photovoltaic parameters in the isolated and adsorbed (on TiO2 semiconductor) dyes forms. Comparison between the experimental data of D2 allow the validation of the theoretical approach and is used as a reference to evaluate the potential of the designed dyes in this application. In addition, the DSSC device was optimized using the SCAPS-1D software and successfully simulated the main electrochemical parameters.

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“…To date, the performance of DSSCs has been strongly relying on the molecular structure of the photosensitizer. Photosensitizers based on porphyrins, ruthenium complexes, − and metal-free molecular systems have been synthesized and used in DSSC devices. − Although power conversion efficiencies above 11% have been reported employing ruthenium-based sensitizers, ,, restricted access and ecological issues linked to ruthenium make it important to search for alternative dyes. Metal-free organic dyes represent one of the most widely considered alternative sensitizers for DSSCs due to their typically high extinction coefficients and low ecological impact .…”

Section: Introductionmentioning

confidence: 99%

Comparison between Benzothiadizole–Thiophene- and Benzothiadizole–Furan-Based D–A−π–A Dyes Applied in Dye-Sensitized Solar Cells: Experimental and Theoretical Insights

et al. 2020

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Three novel donor–acceptor−π–acceptor-type compounds (WS5, WS6, and WS7) were synthesized and investigated in dye-sensitized solar cells (DSSCs) exploring the effect of conjugated linkers on device performance. The new dyes showed strong light-harvesting ability in the visible region with relatively high molar absorption coefficients (>21 800 M –1 cm –1 ). This can be attributed to their intrinsic charge transfer (CT) from the arylamine to the acceptor group. Density functional theory (DFT) calculations revealed a favorable lowest unoccupied molecular orbital (LUMO) energy level, allowing efficient injection into the semiconductor conduction band after excitation. Upon application in DSSC devices, the WS5 dye containing 4,7-di(furan-2-yl)benzo[ c ][1,2,5]thiadiazole as conjugated linker mediated the highest device power conversion efficiency (PCE) amounting to 5.5%. This is higher than that of the WS6-containing dye based on the 4,7-di(thiophen-2-yl)benzo[ c ][1,2,5]thiadiazole linker (3.5%) and the WS7 dye based on the 4-(thiophen-2-yl)benzo[ c ][1,2,5]thiadiazole linker (4.3%) under AM 1.5 G illumination. The present results show furan-based dye linker systems to have a significant potential for improving DSSC efficiencies.

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Efficiency difference between furan- and thiophene-based D–π–A dyes in DSSCs explained by theoretical calculations

Cited by 11 publications

References 56 publications

Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots

Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots

From molecule to device: DFT and SCAPS-1D simulations on the effect of aromaticity of π-linkers on enhancing the performance of anthanthrene-based dyes with D-π-A configuration in dye‐sensitized solar cells

Comparison between Benzothiadizole–Thiophene- and Benzothiadizole–Furan-Based D–A−π–A Dyes Applied in Dye-Sensitized Solar Cells: Experimental and Theoretical Insights

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