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...

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.

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 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.

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

scholarly journals In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based “All Solid-State” Dye-Sensitized Solar Cells

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 198 ◽  
Author(s):  
Michèle Chevrier ◽  
Alberto Fattori ◽  
Laurent Lasser ◽  
Clément Kotras ◽  
Clémence Rose ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Hole Transport ◽  
Tio2 Electrode ◽  
Dye Sensitized ◽  
Depth Analysis ◽  
Sensitized Solar Cells

Chlorophyll a derivatives were integrated in “all solid-state” dye sensitized solar cells (DSSCs) with a mesoporous TiO2 electrode and 2′,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption …) and their relationship with the PCEs, density functional theory (DFT) calculations, optical and photovoltaic studies and electron paramagnetic resonance analysis exploiting the 4-carboxy-TEMPO spin probe were combined. The recombination kinetics, the frontier molecular orbitals of these DSSCs and the adsorption efficiency onto the TiO2 surface were found to be the key parameters that govern their photovoltaic response.

scholarly journals High efficiency dye-sensitized solar cells with VOC–JSC trade off eradication by interfacial engineering of the photoanode|electrolyte interface

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40292-40300
Author(s):  
Anantharaj Gopalraman ◽  
Subbian Karuppuchamy ◽  
Saranyan Vijayaraghavan
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
High Efficiency ◽  
Dye Sensitized Solar Cells ◽  
Surface States ◽  
Trade Off ◽  
Interfacial Engineering ◽  
Dye Sensitized ◽  
Electrolyte Interface ◽  
Sensitized Solar Cells

VOC–JSC trade off is eliminated. Newly created surface states by OA in TiO2 facilitated the charge transfer kinetics.

scholarly journals Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Reda M. El-Shishtawy ◽  
Shaaban A. Elroby ◽  
Abdullah M. Asiri ◽  
Rifaat H. Hilal
Keyword(s):  
Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Nbo Analysis ◽  
Basis Set ◽  
Absorption Properties ◽  
Charge Delocalization ◽  
Squaraine Dyes ◽  
Dye Sensitized ◽  
Donor Acceptor ◽  
Sensitized Solar Cells

In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+G**level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++G**were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++G**basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.

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