Design, Electron Transfer Process, and Opto-Electronic Property of Solar Cell Using Triphenylamine-Based D-π-A Architectures

Li, Yuanchao; Mi, Lu; Wang, Haibin; Li, Yuanzuo; Liang, Jianping

doi:10.3390/ma12010193

Cited by 20 publications

(4 citation statements)

References 68 publications

(75 reference statements)

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“…Moreover, if the bandgap energy is decreased, then more electrons are produced in the visible area, which in turn transfer the λ max value toward higher wavelengths. This can then increase the V oc value, which as a result enhances the PCE value of OSCs. − …”

Section: Resultsmentioning

confidence: 99%

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices

et al. 2022

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Organic solar cells (OSCs) with fullerene-free acceptors have recently been in high demand in the solar cell market because OSCs are less expensive, more flexible, long-lasting, eco-friendly, and, most importantly, have better photovoltaic performance with a higher PCE. We used INTIC as our reference R molecule and designed five new molecules DF1−DF5 from this R molecule. We attempted to test the power conversion efficiencies of five designed novel molecules, DF1−DF5. Therefore, we compared the PCE values of DF1−DF5 with that of R. We used a variety of computational techniques on these molecules to achieve this goal. Among the designed molecules, DF5 proved to be the best due to its lowest H−L bandgap energy E g (1.82 eV), the highest value of λ max (844.58 nm) within dichloromethane, the lowest excitation energy (1.47 eV), and the lowest oscillator strength value. The newly designed molecule DF2 exhibited the highest dipole moment (21.98 D), while DF3 displayed the minimum binding energy (0.34 eV) and the highest V oc value (1.37 V) with HOMO donor −LUMO acceptor . According to the partial density of states (PDOS) and transition density matrix (TDM) analysis, DF2 and DF5 exhibited the best results. Charge-transfer (CT) analysis of the blend DF5 and PTB7-Th confirmed the accepting nature of the DF5 molecule. These findings show that by modifying the end-capped units, we can create customized molecules with improved photovoltaic properties. These findings also show that when compared with R, all of the designed molecules DF1−DF5 have improved optoelectronic properties. As a result, it is strongly advised to employ these conceptualized molecules in the practical synthesis of organic solar cells (OSCs).

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Section: Resultsmentioning

confidence: 99%

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices

et al. 2022

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“…The ground state geometries for dye molecules of C276, C277, and C278 in tetrahydrofuran (THF), in which the experimental absorption spectra were measured, were optimized with the CAM-B3LYP functional and 6-311G(d,p) basis sets. , The reliability of the CAM-B3LYP functional in calculating the excitation of the dye sensitizers was evaluated. , In order to simulate the adsorption of dye sensitizers on the semiconductor TiO 2 electrode, we adopted the Ti 8 O 16 H 2 cluster as a model for the anatase TiO 2 nanoparticles, since the small clusters were successfully applied as model systems in order to investigate the electron injection dynamics in dye-sensitized TiO 2 clusters . Additionally, H atoms were introduced in order to saturate the dangling bonds of surface oxygen in the model.…”

Section: Methodsmentioning

confidence: 99%

“…First, scientists construct or design molecular structures of the dye sensitizers based on reported dye sensitizers with good performance and then calculate the electronic structures and excitation properties. Next, the effectiveness of the constructed or designed dye sensitizers with different moieties can be assessed according to their calculated energy levels, LHE, and other properties. − For instance, based on the organic dye sensitizer C275, couples of dye molecules were designed by varying the electron donor, electron acceptor, and conjugate bridge units, and the photovoltaic performances were evaluated according to their energy level alignment and light absorptions. − …”

Section: Introductionmentioning

confidence: 99%

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Zhang

et al. 2020

J. Phys. Chem. A

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Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO 2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structurerelated properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

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“…To avoid that a mistake is perpetuated, it should be noted that in the literature there are several reports using a wrong relation to determine V oc (see, for instance, References. [65][66][67][68][69][70][71][72][73][74]). In those cases, a confusion is made with the driving force for charge injection from the dye into the semiconductor, ∆G inj , which is calculated as the difference between the energy of the excited state of the dye (lowest unoccupied molecular orbital in DFT calculations), E dye* , and the TiO 2 conduction band edge, E CB [10,63,75]:…”

Section: Quantities Relevant To Device Performancementioning

confidence: 99%

Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study

et al. 2020

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We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO2-sensitizers in dye-sensitized solar cells. The three dyes have π-symmetry and the same acceptor side, terminating in the carboxylic anchor, but they differ through the π-bridge and the donor groups. We perform DFT and time-dependent DFT studies and present the electronic structure and optical properties of the dyes alone as well as adsorbed to the TiO2 nanocluster, to provide some predictions on the photovoltaic performance of the system. We analyze theoretically the factors that can influence the short circuit current and the open circuit voltage of the dye-sensitized solar cells. We examine the matching of the absorption spectra of the dye and dye-nanocluster system with the solar irradiation spectrum. We display the energy level diagrams and discuss the alignment between the excited state of the dyes and the conduction band edge of the oxide as well as between the redox level of the electrolyte and the ground state of the dyes. We determine the electron density of the key molecular orbitals and analyze comparatively the electron transfer from the dye to the semiconducting substrate. To put our findings in the right perspective we compare the results of our calculations with those obtained for a coumarin-based dye used in fabricating and testing actual devices, for which experimental data regarding the photovoltaic performance are available.

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Design, Electron Transfer Process, and Opto-Electronic Property of Solar Cell Using Triphenylamine-Based D-π-A Architectures

Cited by 20 publications

References 68 publications

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study

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