Theoretical studies on the absorption spectra and intramolecular charge transfer of push-pull zinc porphyrin dyes for dye-sensitized solar cells

2015 ◽  
Vol 31 (2) ◽  
pp. 276-280 ◽  
Author(s):  
Hongqiang Xia ◽  
Jian Wang ◽  
Ran Jia ◽  
Qin Wang ◽  
Hongxing Zhang
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Absorption Spectra ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Theoretical Studies ◽  
Zinc Porphyrin ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells

2014 ◽  
Vol 43 (24) ◽  
pp. 9166-9176 ◽  
Author(s):  
Supawadee Namuangruk ◽  
Kanokkorn Sirithip ◽  
Rattanawelee Rattanatwan ◽  
Tinnagon Keawin ◽  
Nawee Kungwan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Theoretical Investigation ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Zinc Porphyrin ◽  
Dye Sensitized ◽  
Anchoring Group ◽  
Sensitized Solar Cells ◽  
Transfer Properties

In an attempt to improve the photoinduced intramolecular-charge transfer ability of a meso-linked zinc porphyrin by introducing CN to the anchoring group.

scholarly journals Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

2011 ◽  
Vol 2011 ◽  
pp. 1-11 ◽  
Author(s):  
Xiaoqing Lu ◽  
Shuxian Wei ◽  
Chi-Man Lawrence Wu ◽  
Ning Ding ◽  
Shaoren Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Dye Sensitized Solar Cells ◽  
Optical Absorption Spectra ◽  
Ancillary Ligands ◽  
Dye Sensitized ◽  
Ligand Charge Transfer ◽  
Sensitized Solar Cells

The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2(L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″= 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm. Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range. Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands.

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

RSC Advances ◽  
2015 ◽  
Vol 5 (97) ◽  
pp. 79868-79873 ◽  
Author(s):  
Li Hao ◽  
Fu-Quan Bai ◽  
Chui-Peng Kong ◽  
Shamsa Bibi ◽  
Hong-Xing Zhang
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Theoretical Studies ◽  
Heteroatom Doping ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Transfer Properties

Density functional calculations have been explored to analyze the structural, electronic and charge transfer properties of a doped TiO2 substrate and catechol–TiO2 interfaces for dye-sensitized solar cells.

A combined experimental and computational investigation on pyrene based D–π–A dyes

2018 ◽  
Vol 20 (9) ◽  
pp. 6264-6273 ◽  
Author(s):  
Themmila Khamrang ◽  
Marappan Velusamy ◽  
Madhavan Jaccob ◽  
Mohan Ramesh ◽  
Murugavel Kathiresan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Light Harvesting ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Computational Investigation ◽  
Photovoltaic Properties ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

The geometry (twist vs. planar) of a dye is one of the most pivotal factors for determining intramolecular charge transfer (ICT), light harvesting and photovoltaic properties of dye-sensitized solar cells.

Effect of the triazole ring in zinc porphyrin-fullerene dyads on the charge transfer processes in NiO-based devices

2018 ◽  
Vol 20 (37) ◽  
pp. 24477-24489 ◽  
Author(s):  
Vasilis Nikolaou ◽  
Fabian Plass ◽  
Aurélien Planchat ◽  
Asterios Charisiadis ◽  
Georgios Charalambidis ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Triazole Ring ◽  
Zinc Porphyrin ◽  
Dye Sensitized ◽  
Transfer Processes ◽  
Donor Acceptor ◽  
Covalently Linked ◽  
Sensitized Solar Cells

Three covalently linked donor–acceptor zinc porphyrin–fullerene (ZnP–C60) dyads were tested as sensitizers in NiO-based dye-sensitized solar cells (DSCs).

scholarly journals Intramolecular Charge-Transfer Tuning of Perylenes:  Spectroscopic Features and Performance in Dye-Sensitized Solar Cells

2007 ◽  
Vol 111 (42) ◽  
pp. 15137-15140 ◽  
Author(s):  
Tomas Edvinsson ◽  
Chen Li ◽  
Neil Pschirer ◽  
Jan Schöneboom ◽  
Felix Eickemeyer ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
And Performance ◽  
Sensitized Solar Cells

Engineering diketopyrrolopyrrole sensitizers for highly efficient dye-sensitized solar cells: enhanced light harvesting and intramolecular charge transfer

RSC Advances ◽  
2014 ◽  
Vol 4 (33) ◽  
pp. 16906-16912 ◽  
Author(s):  
Jin-Hua Huang ◽  
Ke-Jian Jiang ◽  
Fang Zhang ◽  
Wei Wu ◽  
Shao-Gang Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Light Harvesting ◽  
Intramolecular Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Cyanoacetic Acid ◽  
Dye Sensitized ◽  
Highly Efficient ◽  
Sensitized Solar Cells

Two asymmetric DPP dyes with a D–π–A structure are reported, where DPP is used as a bridge to connect the triphenylamine donor and cyanoacetic acid acceptor.

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