Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells

2011 ◽  
Vol 13 (48) ◽  
pp. 21461 ◽  
Author(s):  
Tao Liu ◽  
David L. Cheung ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Solar Cells ◽  
Charge Transfer ◽  
Transfer Rates ◽  
Structural Variability

On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

2020 ◽  
Vol 16 (10) ◽  
pp. 6481-6490
Author(s):  
Jaebeom Han ◽  
Pengzhi Zhang ◽  
Huseyin Aksu ◽  
Buddhadev Maiti ◽  
Xiang Sun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Force Fields ◽  
Solution Phase ◽  
Transfer Rates ◽  
Polarizable Force Fields

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...

scholarly journals Charge transfer rates and electron trapping at buried interfaces of perovskite solar cells

Joule ◽  
2021 ◽  
Author(s):  
Igal Levine ◽  
Amran Al-Ashouri ◽  
Artem Musiienko ◽  
Hannes Hempel ◽  
Artiom Magomedov ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Perovskite Solar Cells ◽  
Electron Trapping ◽  
Transfer Rates ◽  
Buried Interfaces

Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule

2020 ◽  
Author(s):  
Zhengqing Tong ◽  
Margaret S. Cheung ◽  
Barry D. Dunietz ◽  
Eitan Geva ◽  
Xiang Sun
Keyword(s):  
Charge Transfer ◽  
Golden Rule ◽  
Time Dependent ◽  
Rate Coefficients ◽  
Initial State ◽  
Photoinduced Charge Transfer ◽  
Transfer Rates ◽  
Fermi's Golden Rule ◽  
Photoinduced Charge ◽  
Fermi’S Golden Rule

The nonequilibrium Fermi’s golden rule (NE-FGR) describes the time-dependent rate coefficient for electronic transitions, when the nuclear degrees of freedom start out in a <i>nonequilibrium</i> state. In this letter, the linearized semiclassical (LSC) approximation of the NE-FGR is used to calculate the photoinduced charge transfer rates in the carotenoid-porphyrin-C<sub>60</sub> molecular triad dissolved in explicit tetrahydrofuran. The initial nonequilibrium state corresponds to impulsive photoexcitation from the equilibrated ground-state to the ππ* state, and the porphyrin-to-C<sub>60</sub> and the carotenoid-to-C<sub>60</sub> charge transfer rates are calculated. Our results show that accounting for the nonequilibrium nature of the initial state significantly enhances the transition rate of the porphyrin-to-C<sub>60</sub> CT process. We also derive the instantaneous Marcus theory (IMT) from LSC NE-FGR, which casts the CT rate coefficients in terms of a Marcus-like expression, with explicitly time-dependent reorganization energy and reaction free energy. IMT is found to reproduce the CT rates in the system under consideration remarkably well.

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