Rational design of SM315-based porphyrin sensitizers for highly efficient dye-sensitized solar cells: A theoretical study

Ye, Sheng; Li, Minjie; Flores‐Leonar, Martha M.; Lü, Weijie; Yang, Jiong; Hu, Yanni

doi:10.1016/j.molstruc.2019.127567

Cited by 8 publications

(7 citation statements)

References 72 publications

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“…The evaluation of the photovoltaic parameters of three dyes was undertaken to comprehend the variations with respect to the theoretical performances of HX-1 and HX-2 in DSSCs versus ZL003 . The J sc of DSSCs is mainly linked to the five factors, including light-capture efficiency (LHE), electron injection efficiency (ϕ inj ), electron collection efficiency (η col ), dye regeneration efficiency (η reg ), and the photon flux φ(λ) of incident light at AM 1.5 G, and can be expressed as .25ex2ex J sc = e ∫ φ ( λ ) LHE ( λ ) ϕ inj η col η reg normald λ where the LHE of the dye molecules can be obtained by the equation: .25ex2ex LHE = 1 − 10 − Γ σ false( λ false) Here, Γ is the loading amounts of dyes on the TiO 2 surface (mol cm –2 ) and σ is the absorption cross section (cm 2 mol –1 ), which is obtained by multiplying ε (M –1 cm –1 ) by 1000 cm 3 L –1 . Referring to the experimental value of ZL003 in practice, the loading amounts of three dyes were set to 5.2 × 10 –8 mol cm –2 .…”

Section: Resultsmentioning

confidence: 99%

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Zheng,

Huang,

Liu

et al. 2024

J. Phys. Chem. A

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Metal-free organic dyes are promising dyes that can be applied widely in dye-sensitized solar cells (DSSCs). The rational design and selection of dyes with complementary absorption can promote the development of methods that can enhance the utilization of incident light by DSSCs, such as cosensitization and tandem devices. Based on these opinions, the structure of the reported high-performance metal-free organic dye ZL003 is used as a template to design two new metal-free organic dyes, HX-1 and HX-2, by replacing its donor unit with a 2-phenothiazine-phenylamine unit and fusing its three independent π-bridge units into a whole with the aim of driving the red shift and the blue shift of the absorption spectra of ZL003, respectively. Through theoretical investigation, it is demonstrated that the perfect complementary optical absorption of HX-1 and HX-2 can be realized as the shift of the absorption spectra of ZL003 to different directions, which means their feasibility to the application in cosensitization or tandem dye-sensitized solar cells (T-DSSCs). Furthermore, it is hypothesized that HX-1 may be the dye with better photovoltaic performance than ZL003 by modeling their intramolecular chargetransfer (ICT) processes, TiO 2 surface adsorption, and photovoltaic parameters. The short-circuit current density (J sc ) and photoelectric conversion efficiency (PCE) of HX-1 are 23.10 mA•cm −2 and 21.26% in theory, compared to those of 20.68 mA•cm −2 and 19.64% in ZL003 at the same computational level, respectively. In view of the complementary optical properties, the combination of HX-1 with HX-2 may be a reasonable option for dyes for the development of a highly efficient cosensitization system or T-DSSCs in the future. In terms of such findings, these two novel metal-free organic dyes may have bright prospects in the research of highly efficient DSSCs, and this work can provide a reference for the design of dyes with complementary absorption through simple structural adjustments of the realistic dyes with high photovoltaic performance.

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Section: Resultsmentioning

confidence: 99%

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Zheng,

Huang,

Liu

et al. 2024

J. Phys. Chem. A

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“…The integral equation formalism polarizable continuum model (IEF-PCM) in its nonequilibrium version was used to calculate the solvent effects of tetrahydrofuran (THF). THF was chosen as the solvent due to its use in the experimental synthesis of SM315 dye and in obtaining experimental absorption data for Zn-porphyrin based dyes. ,− The energies of FMOs were calculated at the TD-CAM-B3LYP/6-31G(d)/LanL2DZ/IEF-PCM (THF) level with optimized structures. To thoroughly examine the influence of E F , it is imperative to employ an ideal model with well-ordered representations of the dye molecule.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The optimal values include E g = 3.09 eV, Δq D−A = 0.251e, LHE = 0.99, λ max = 720.99 nm, J SC = 21.86 mA cm −2 , EBE = 1.37 eV, * E dye = −3.91 eV, V da = 0.81 eV, V OC = 1.46 eV, and k = 1.57 × 10 11 s −1 . The efficiency of FSQ101 dye outperforms SM315 dye under off-field conditions, 50,51 with further enhancement observed under positive E F (see Table S4).…”

mentioning

confidence: 93%

Photoinduced Charge Transport Dynamics under the Influence of an Electric Field on Dye-Sensitized Solar Cells with a D−π–A Structure

Kaur,

Goel

2024

ACS Appl. Electron. Mater.

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First-principle studies within the formalism of density functional theory have been performed to investigate the photoinduced charge transfer in Zn-porphyrin based dye-sensitized solar cells (DSSCs). The FSQ101, SM315-based Zn-porphyrin dye has been chosen as a valuable platform to explore the interplay between the direction and strength of the applied electric field and photovoltaic performance. The model system has an electron-rich donor group, a π-linker as a bridge, and a cyanoacrylic acid as an acceptor group. All simulations have been conducted with respect to the TiO2 semiconductor and normalI 3 − /I– electrolyte. The applied electric field (−30 × 10–5 au to 30 × 10–5 au) mimics the inner electric field generated in practice in solar cell devices. Static and time-dependent density functional calculations provide a comprehensive analysis of the dynamics of photovoltaic properties in relation to the applied field strength. The results demonstrate that an electric field can effectively modulate the photoelectric characteristics and enhance the charge transfer process of the dye molecule. When the field is along the positive X-axis, dye exhibits a narrow band gap, well-defined charge separated states, larger λmax, and broader and red-shifted bands toward the near-infrared region. The analysis of frontier orbitals, absorption spectra, chemical reactivity parameters, nonlinear optical properties, and photovoltaic properties (LHE, J SC, V OC, italicE normald normaly normale * , ΔG inj, ΔG reg, EBE, V da, λr, k) provides molecular level understanding of underlying processes such as photoinduced electron injection, generation of electron–hole pair, and intramolecular charge transfer (ICT) that are crucial in deciding the efficiency of the DSSCs. The charge density difference plots were plotted at different field strengths to classify the electronic transitions as ICT or local excited (LE) transitions. The study substantiates the improved performance of the designed DSSC when subjected to a positive field compared to negative and field-free conditions.

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“…Φ inj is charge collection efficiency which is considered equivalent to the Gibbs energy of electron injection from the excited states of dyes to the semiconductor substrate [74,75]. and LHE is the light-harvesting efficiency that can be estimated by Equation (6) [76]:…”

Section: Computational Detailsmentioning

confidence: 99%

“…Φ inj is charge collection efficiency which is considered equivalent to the Gibbs energy of electron injection from the excited states of dyes to the semiconductor substrate [74,75]. and LHE is the light‐harvesting efficiency that can be estimated by Equation () [76]:

LHE = 1 - 10^{- f}

where f is the oscillating strength that is determined from the TD‐DFT analysis, directly. Fill factor is a parameter that exhibits the general behavior of a solar cell, obtained from Equation () [77]:

FF = \frac{ϑoc - \ln ((), ϑoc - 0.72)}{(ϑoc + 1)}

where ϑ oc is defined as the normalized V OC calculated by Equation () [77]:

ϑoc = \frac{q \times V_{OC}}{k_{B} \times T}

…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

Pakravesh

Izadyar

Arkan

2021

Int J of Quantum Chemistry

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In this study, the photovoltaic properties of the organic dyes based on triphenylamine having a D-π-A structure including TC201, TC202, TC203, TC601, H-P, F-P, FF-P, T-F, and P1B were investigated theoretically. In this model, triphenylamine was used as an electron donor, cyanoacrylic acid, and benzoic acid as the electron acceptors, and anthracene phenyl, anthracene vinyl phenyl, anthracene ethynyl phenyl, ethynyl anthracene phenyl, styryl phenyl, styryl-2-fluorophenyl, styryl-2,6-difluorophenyl, styryl furan, and styryl as the π-conjugated systems. The results show that a change in the π-conjugated system and electron acceptor affect the properties of the dyesensitized solar cell (DSSC). Also, TC601 dye having the ethynyl anthracene phenyl π-conjugated system shows the highest charge transfer distance (D CT) and the least overlap of the electron-hole distribution (S) in comparison with other dyes. Moreover, the presence of a triple bond in the vicinity of triphenylamine increases the resonance effect of the π-electrons that facilitates the process of charge transfer in this dye. Spectroscopic analysis shows that H-P and F-P dyes have the higher molecular absorption coefficients and TC202, TC203, F-P, and T-F dyes show a red shift in comparison with other dyes. Moreover, the voltage-current curve of the studied dyes shows that the highest values of the open circuit voltage and short circuit current density are related to P1B and TC601 dyes, respectively. Finally, TC601 and P1B are proposed as the best candidates to be used in the DSSCs due to their maximum incident photon to current conversion efficiency.

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Rational design of SM315-based porphyrin sensitizers for highly efficient dye-sensitized solar cells: A theoretical study

Cited by 8 publications

References 72 publications

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Photoinduced Charge Transport Dynamics under the Influence of an Electric Field on Dye-Sensitized Solar Cells with a D−π–A Structure

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

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