Vibronic quantized tunneling controlled photoinduced electron transfer in an organic solar cell subjected to an external electric field

Song, Peng; Zhou, Qiao; Li, Yuanzuo; Ma, Fang; Sun, Mengtao

doi:10.1039/c7cp02157g

Cited by 28 publications

(18 citation statements)

References 31 publications

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“…It is widely found in conjugate systems and donor-acceptor systems 2 . This special charge transfer behavior has a good application prospect in the fields of photocatalysis 3,4 , biophotonics 5,6 and solar cells 7,8 . There have been many studies on charge transfer and the nature of molecules themselves, such as conjugation 2 , push-pull electrons 9,10 , and electronegativity 11 .…”

Section: In This Work the Relationship Between Multiple Solvent Paramentioning

confidence: 98%

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

Chen

Qiao

Miao

et al. 2020

Sci Rep

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In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (pLSR). the charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer strength and migration length is proposed.Photoinduced charge transfer is the act of transferring electrons in a molecule away from the original position to other atoms when the molecule is excited by light 1 . It is widely found in conjugate systems and donor-acceptor systems 2 . This special charge transfer behavior has a good application prospect in the fields of photocatalysis 3,4 , biophotonics 5,6 and solar cells 7,8 . There have been many studies on charge transfer and the nature of molecules themselves, such as conjugation 2 , push-pull electrons 9,10 , and electronegativity 11 . It has also been suggested that the addition of an external electric field and the charge such as can significantly improve the charge transfer efficiency. However, there are few studies on the charge transfer of solvents. In particular, various parameters of the solvent have little research on the intensity of charge transfer and the migration distance 12,13 . The implicit solvent model does not specifically describe the specific structure and distribution of solvent molecules in the vicinity of the solute, but rather considers the solvent environment simply as a polarizable continuum 14,15 . The advantage of considering the solvent effect is that it can express the average effect of the solvent without the need to consider the arrangement of various possible solvent layer molecules as in the explicit solvent model, and it does not increase the computational time and therefore is high. Widely used in the field of quantum chemistry and molecular simulation. The implicit solvent model will change the potential energy surface of the system. Therefore, the direct correlation with the potential energy surface, such as single point energy, minimum point and transition state structure, vibration frequency, different conformation distribution ratio, excitation energy, etc. will also be affected [16][17][18][19] . The implicit solvent model also affects the electronic structure of the system, so the properties of gap, dipole moment, bond level, atomic charge, etc. are also affected 20 .Some properties of the system are greatly influenced by the implicit solvent model, such as excitation energy, HOMO-LUMO gap, dipole moment, atomic charge; some are affected little, such as geometric structure, vibration frequency 21 . But here is only most of the situation, specifically depends on the actual system. In addition, the greater the polarity of the solute and solvent, the stronger the electrostatic interaction and the more pronounced the solvent effect.In t...

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Section: In This Work the Relationship Between Multiple Solvent Paramentioning

confidence: 98%

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

Chen

Qiao

Miao

et al. 2020

Sci Rep

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“…Thin single electrode band edge alignment to active material supports desired direction carrier conduction; however, as an opposite polarity charge blocking purposes, it acts as barrier between active and transport materials in which bilayer effect is more supportive. Compared with single electrode, dual, or even more electrodes energy level supports deep level carrier traps that ultimately enhances carrier lifetime or efficiency . OSC interlayer's (HTL or ETL) EP elevation related energy loss moderation is revealed in recent study .…”

Section: Introductionmentioning

confidence: 96%

“…Low temperature processed PSC grain boundaries, defect related electron diffusion or ion migration limits V oc . Poor interface or aging effect related extraction instability addressed in several recent reports . IEM band edge alignment to the active materials and contact metals work function influence in ESC are reported in numerous studies .…”

Section: Introductionmentioning

confidence: 99%

“…Energy conversion route, greater EP ropes to hot CT state for optical gain that ultimately enhances stability and efficiency of PSC and OSC . Advanced IEM band edge, EP, and greater conduction supports to enrich V oc and minimizes instability . Hence, OSC and PSC optical to electrical energy transfer track loss is sensibly linked to the active‐interface materials, its architecture and functional properties .…”

Section: Introductionmentioning

confidence: 99%

“…IEM band edge alignment to the active materials and contact metals work function influence in ESC are reported in numerous studies . The OSC and PSC diverse absorption, carrier accumulation, and conduction tracks; conductive electrodes inadequacy is also studied . However, interface microstructure to active materials energy management in ESCs how instability and inefficiency issues are trickled have not focused clearly in previous studies.…”

Section: Introductionmentioning

confidence: 99%

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Emerging solar cells energy trade-off: Interface engineering materials impact on stability and efficiency progress

Ghosh

Biswas

2018

Int J Energy Res

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Summary Emerging solar cell (ESC) carrier's dynamic transfer difficulties and instability at dissimilar material's interface seems to be potential distress. Electrical permittivity influences on photo carrier dynamics of nonpolarized organic and polarized organic‐inorganic perovskite solar cell. ESC electrical efficiency and stability are consider to be managed broadly by carrier accumulation, extraction, and conduction techniques. Active materials optoelectric interaction and carrier accumulation are petite known. Its energetic dealings with dissimilar interface materials how support to faster carrier extraction and conduction are still in haze. In this drill, focus on active to interface materials key properties are imperative to find a way to promote electrical energy conversion and its steadiness. Selected advanced interface engineering materials (IEMs) architectures, conduction, and multifarious relations to active materials for efficient energy transfer ability and stability are reported precisely by the model. The interface structure consistency supports to systematize energy transfer, otherwise, disorder or energy loss is anticipated. Therefore, active material linkage to IEM photophysical, quantum, and choice of materials technologies are focused comprehensively to explore the pathway of ESC stability and efficiency progression.

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Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction

Bai

Zhang

et al. 2019

Int J of Quantum Chemistry

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The morphology of donor‐acceptor heterojunction interface significantly affects the electron/hole processes in organic solar cells, including charge transfer (CT), exciton dissociation (ED), and charge recombination (CR). Here, to investigate interface molecular configuration effects, the donor‐acceptor complexes with face‐on, edge‐on, and end‐on configurations were constructed as model systems for the p‐SIDT(FBTTh2)2/C60 heterojunction. The geometries, electronic structures, and excitation properties of monomers and the complexes with three configurations were studied based on density functional theory (DFT) and time‐dependent DFT calculations with optimally tuned range separation parameters and solid polarization effects. In terms of Marcus theory, the rate constants of ED and CR processes were analyzed. The results show that most of the excited states for p‐SIDT(FBTTh2)2 exhibit an intramolecular CT character, and the similarity of the excitation characters (CT and local excitation) and energies among three complexes with different configurations indicate that the electronic structure and excitation properties are insensitive to the interfacial molecular configurations. However, the rates of ED and CR processes heavily depend on it. These results underline the importance of controlling molecular configuration and then the morphology at the heterojunction interface in organic solar cells.

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Vibronic quantized tunneling controlled photoinduced electron transfer in an organic solar cell subjected to an external electric field

Cited by 28 publications

References 31 publications

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

Emerging solar cells energy trade-off: Interface engineering materials impact on stability and efficiency progress

Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction

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