A theoretical interpretation and screening of porphyrin sensitizer candidates with anticipated good photo-to-electric conversion performances for dye-sensitized solar cells

Ma, Ruimin; Guo, Pengran; Yang, Linlin; Guo, Lianshun; Zeng, Qinghua; Liu, Guoqun; Zhang, Xianxi

doi:10.1016/j.theochem.2009.12.011

Cited by 26 publications

(17 citation statements)

References 22 publications

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“…Moreover, the HOMO-LUMO gaps of the derivatives are all smaller than that of ZnTPP, which indicates that these materials would be efficient sensitizers. The computed HOMO energy, LUMO energy, and HOMO-LUMO energy gap for ZnTPP are −5.13, −2.14, and 2.74, respectively, which are in good agreement with the calculated data of Ma et al [42]. The smallest HOMO-LUMO energy gaps are found for ZnTPP-6 and ZnTPP-7, which also show the best intramolecular charge-transfer properties.…”

Section: Electronic Propertiessupporting

confidence: 87%

“…The computed geometrical parameters for ZnTPP are shown in Table 1, and are in good agreement with other theoretical as well as experimental data [42][43][44][45][46][47]. We now discuss the bond lengths of the investigated systems in comparison to those of ZnTPP.…”

Section: Geometriessupporting

confidence: 81%

“…Absorption spectra were calculated using time-dependent density functional theory (TD-DFT) at the B3LYP/6-31G* (LANL2DZ) level of theory, which has been shown to be an accurate method for zinc porphyrins [8,9]. The LANL2DZ basis set was applied, which was found to be precise for metalcontaining systems [38][39][40][41][42].…”

Section: Computational Detailsmentioning

confidence: 99%

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Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

et al. 2012

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Zinc tetraphenylporphyrin (ZnTPP) was modified by a push-pull strategy and then density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed for the resulting derivatives. The smallest HOMO-LUMO energy gaps were found in ZnTPP-6 and ZnTPP-7, which had nitro substituents and a conjugated chain, while the largest was observed for ZnTPP-5. The energy gaps of all of the systems designed in this work were smaller than that of ZnTPP. Clear intramolecular charge transfer was observed from donor to acceptor in ZnTPP-6 and ZnTPP-7, which had nitro groups at positions R8, R9, and R10, as well as in ZnTPP-3 and ZnTPP-4, which had cyano groups at those positions. The narrow band gaps (compared to that of ZnTPP) of these designed systems, where the LUMO is above the conduction band of TiO(2) and the HOMO is below the redox couple, indicate that they are efficient sensitizers. The B bands of these newly designed derivatives, except for ZnTPP-5, are redshifted compared with the B band of ZnTPP.

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Section: Electronic Propertiessupporting

confidence: 87%

Section: Geometriessupporting

confidence: 81%

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Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

et al. 2012

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“…Zinc phthalocyanine and porphyrin sensitizers were also studied using computational method [32][33][34][35]. These works all certify that the simulated electronic absorption spectra and the experimental data are well correlated both in terms of the band positions and the relative intensity.…”

Section: Introductionmentioning

confidence: 99%

“…The NCS − acts as donor and the di-carboxyvinyl-bipyridine the acceptor for K8. It was considered helpful to lower the LUMO level with additional -CN groups being added to the vinylene group adjacent to the carboxyl group according to our previous research [32][33][34][35]. One novel ruthenium complex was designed with double bonds inserted between the carboxyl groups and the bipyridine ring in one ligand (Ru2) as shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the electronic absorption spectra and molecular orbitals of ten novel ruthenium sensitizers derived from N3 and K8

Guo

et al. 2010

Journal of Molecular Graphics and Modelling

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Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

Dong

Zhao

et al. 2013

Chemistry A European J

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A unique one-dimensional (1D) sandwich single-walled TiO2 nanotube (STNT) is proposed as a photoanode nanomaterial with perfect morphology and large specific surface area. We have thoroughly examined the elementary photoelectronic processes occurring at the porphyrin dye/STNT hetero-interface in dye-sensitized solar cells (DSSCs) by theoretical simulation. It is desirable to investigate the interfacial photoelectronic processes to elucidate the electron transfer and transport mechanism in 1D STNT-based DSSCs. We have found that the photoexcitation and interfacial charge separation mechanism can be described as follows. A ground-state electron of the dye molecule (localized around the electron donor) is first promoted to the excited state (distributed electron donor), and then undergoes ultrafast injection into the conduction band of the STNT, leaving a hole around the oxidized dye. Significantly, the injected electron in the conduction band is transported along the STNT by means of Ti 3d (x2-y2) orbitals, offering a unidirectional electron pathway toward the electrode for massive collection without the observation of trap states. Our study not only provides theoretical guidelines for the modification of TiO2 nanotubes as a photoanode material, but also opens a new perspective for the development of a novel class of TiO2 nanotubes with high power-generation efficiency.

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A theoretical interpretation and screening of porphyrin sensitizer candidates with anticipated good photo-to-electric conversion performances for dye-sensitized solar cells

Cited by 26 publications

References 22 publications

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Theoretical study on the electronic absorption spectra and molecular orbitals of ten novel ruthenium sensitizers derived from N3 and K8

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

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A theoretical interpretation and screening of porphyrin sensitizer candidates with anticipated good photo-to-electric conversion performances for dye-sensitized solar cells

Cited by 26 publications

References 22 publications

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Theoretical study on the electronic absorption spectra and molecular orbitals of ten novel ruthenium sensitizers derived from N3 and K8

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO2 Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

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Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study