An investigation of the role the donor moiety plays in modulating the efficiency of ‘donor-π-acceptor-π-acceptor’ organic DSSCs

Park, Kwang‐Won; Serrano, Luis A.; Ahn, Sohyun; Baek, Myung Hoon; Wiles, Alan A.; Cooke, Graeme; Hong, Jongin

doi:10.1016/j.tet.2016.12.061

Cited by 23 publications

(16 citation statements)

References 34 publications

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“…The

is used to characterize the electronic contribution of the dye molecules. As shown in Table S2 , the

of the three dyes in vacuum is as follows: LS-385 (4.74 eV) > LS-386 (4.65 eV) > LS-387 (4.43 eV), and in solvent the dye of LS-387 has a lower

of 1.76 eV, which is in agreement with the experiment [ 16 ]. The

is vacuum > solvent, therefore, the molecules in the DMF solvent produce a better electronic capability than in vacuum.…”

Section: Resultssupporting

confidence: 84%

“…In solvent, the

is in order: LS-387 (470.40 nm) > LS-386 (428.83 nm) ≈ LS-385 (428.47 nm), and LS-387 also has about 40 nm red-shift compared with LS-385 and LS-386, which is due to the fact that LS-387 has a smaller energy gap to exhibit a high molar extinction coefficient and produce more electrons under visible light. Meanwhile, the LS-387 also showed higher

in the experiment [ 16 ].…”

Section: Resultsmentioning

confidence: 99%

“…Non-metallic organic dyes with D-π-A-π-A structure have many advantages compared with the typical D-π-A structure [ 14 , 15 , 16 ], such as wider absorption spectra and improved intramolecular charge transfer ability. P Naik et al reported non-metallic organic dyes with D-π-A-π-A structures (N1-3) from experiment and theory; dye N1 containing cyanoacetic acid as an acceptor unit showed a better PCE of 3.55% [ 14 ], and DFT calculations provided deeper understanding of the mechanism of experimental photovoltaic parameters from the viewpoint of charge separation between occupied and unoccupied molecular orbitals as well as matching simulated spectral data with experimental data.…”

Section: Introductionmentioning

confidence: 99%

“…The influence of DFBT and DPP on the electron-density distribution and structural feature were revealed by DFT. Recently, the molecules associated with the D-π-A 1 -π-A 2 were reported [ 16 ], in which LS-387 displayed a high PCE of 5.61%, with a higher short-circuit current (

) of 13.26

and open-circuit voltage (

) of 0.595 V; furthermore, effective intramolecular charge transfer (ICT) characteristics can be adjusted by changing the unit of donors. To understand the experimental micromechanism, we analyzed parameters of molecular geometric structure, electron absorption spectroscopy, frontier MOs, energy levels and gaps, charge-transfer, electron injection free energy, and dye regeneration characteristic for LS-385, LS-386, and LS-387 through DFT and TD-DFT theory [ 17 , 18 , 19 ].…”

Section: Introductionmentioning

confidence: 99%

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Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

et al. 2018

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This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and λtotal), and the chemical reaction parameter (h, ω, ω−, and ω+) for intramolecular charge transfer (ICT) processing, the excited lifetime (τ) and the vertical dipole moment (μnormol). The ∆Ginject, the ∆Gdyeregen, the light harvesting efficiencies (LHE) and the excited lifetime (τ) were used to explain experimental JSC. The experimental trend of VOC was explained by the calculation of ∆ECB and μnormol. Moreover, the 15 dyes were designed by adding the electron-donor groups (–OH, –NH2, and –OCH3) and the electron-acceptor groups (–CF3, –F, and –CN) to the LS-387 molecular skeleton, which improved electronic contribution, intramolecular charge transfer (ICT), and optoelectronic performance.

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“…The

is used to characterize the electronic contribution of the dye molecules. As shown in Table S2 , the

of the three dyes in vacuum is as follows: LS-385 (4.74 eV) > LS-386 (4.65 eV) > LS-387 (4.43 eV), and in solvent the dye of LS-387 has a lower

of 1.76 eV, which is in agreement with the experiment [ 16 ]. The

is vacuum > solvent, therefore, the molecules in the DMF solvent produce a better electronic capability than in vacuum.…”

Section: Resultssupporting

confidence: 84%

“…In solvent, the

in the experiment [ 16 ].…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

) of 13.26

and open-circuit voltage (

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

et al. 2018

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show abstract

“…We started the synthesis of the presented BTD derivatives from o-diaminobenzene and followed the published procedure ( Figure 1). [1] Compounds 1-4 were synthesized according to procedures of Park et al [23] Compounds 2 and 4 were isolated from the same reaction mixture in respective yields of 12 % and 54 %.…”

mentioning

confidence: 99%

Identification of the Irreversible Redox Behavior of Highly Fluorescent Benzothiadiazoles

et al. 2020

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Redox switches are applied in various fields of research, including molecular lifts, electronic devices and sensors. Switching the absorbance between UV and Vis/NIR by redox processes is of interest for applications in light harvesting or biomedicine. Here, we present a series of push‐pull benzothiadiazole derivatives with high fluorescence quantum yields in solution and in the crystalline solid state. Spectroelectrochemical analysis reveals the switching of UV‐absorption in the neutral state to Vis/NIR absorption in the reduced state. We identify the partial irreversibility of the switching process, which appears to be reversible on the cyclic voltammetry timescale.

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Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers

et al. 2019

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An investigation of the role the donor moiety plays in modulating the efficiency of ‘donor-π-acceptor-π-acceptor’ organic DSSCs

Cited by 23 publications

References 34 publications

Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

Identification of the Irreversible Redox Behavior of Highly Fluorescent Benzothiadiazoles

Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers

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