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.

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 Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotube based dye-sensitized solar cells

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91529-91540 ◽  
Author(s):  
I. Gonzalez-Valls ◽  
A. Mirloup ◽  
T. Le Bahers ◽  
N. Keller ◽  
T. Cottineau ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Tio2 Nanotube ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Transfer Properties

A BODIPY dye grafted on TiO2 NTs is fully characterized and applied in dye-sensitized solar cells showing a good performance.

scholarly journals Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3897 ◽  
Author(s):  
Tomás Delgado-Montiel ◽  
Rody Soto-Rojo ◽  
Jesús Baldenebro-López ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Basis Set ◽  
Azomethine Group ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the π-bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part); different combinations of azomethine, thiophene, and benzene derivatives (π-bridge); and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the π-bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were obtained and analyzed. Absorption wavelengths, oscillator strengths, and electron transitions were obtained via time-dependent density functional theory using the M06-2X density functional and the 6-31G(d) basis set. The free energy of electron injection (ΔGinj) was calculated and analyzed. As an important part of this study, chemical reactivity parameters are discussed, such as chemical hardness, electrodonating power, electroaccepting power, and electrophilicity index. In conclusion, the inclusion of azomethine in the π-bridge improved the charge transfer and the electronic properties of triphenylamine-based dyes.

scholarly journals Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations

2021 ◽  
Author(s):  
Pau Besalú-Sala ◽  
Alexander Voityuk ◽  
Josep M. Luis ◽  
Miquel Solà
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Transfer Rates ◽  
Dye Sensitized ◽  
Donor Acceptor ◽  
Sensitized Solar Cells

The shift towards renewable energy is one of the main challenges of this generation. Dye-sensitized solar cells (DSSC), based on donor-acceptor architectures, can help on this transition as they present...

Electronic and charge transfer properties of bio-inspired flavylium ions for applications in TiO2-based dye-sensitized solar cells

2017 ◽  
Vol 16 (9) ◽  
pp. 1400-1414 ◽  
Author(s):  
Giuseppe Calogero ◽  
Ilaria Citro ◽  
Gaetano Di Marco ◽  
Stefano Caramori ◽  
Laura Casarin ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Dye Sensitized Solar Cells ◽  
Environmentally Friendly ◽  
Dye Sensitized ◽  
Complete Study ◽  
Sensitized Solar Cells ◽  
Transfer Properties

We present a complete study on four synthetic environmentally friendly flavylium salts employed as sensitizers for dye-sensitized solar cells (DSSCs).

Carbon nanotube-carbon black hybrid counter electrodes for dye-sensitized solar cells and the effect on charge transfer kinetics

2021 ◽  
Author(s):  
Christian Abel Cruz-Gutiérrez ◽  
Rosa María Félix-Navarro ◽  
Julio Cesar Calva-Yañez ◽  
Carolina Silva-Carrillo ◽  
Shu Wai Lin-Ho ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Carbon Nanotube ◽  
Carbon Black ◽  
Dye Sensitized Solar Cells ◽  
Counter Electrodes ◽  
Dye Sensitized ◽  
Sensitized Solar Cells
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