Symmetry-Forbidden vs Symmetry-Allowed Electron and Hole Transfer in Medium Sized Intramolecular Organic Donor−Acceptor Radical Ions. A Trajectory Surface Hopping Study

2002 ◽  
Vol 106 (19) ◽  
pp. 5011-5021 ◽  
Author(s):  
Garth A. Jones ◽  
Michael N. Paddon-Row ◽  
Barry K. Carpenter ◽  
Piotr Piotrowiak
Keyword(s):  
Radical Ions ◽  
Hole Transfer ◽  
Surface Hopping ◽  
Donor Acceptor

Application of Trajectory Surface Hopping to the Study of a Symmetry-Forbidden Intramolecular Hole Transfer Process in Bismethyleneadamantane Cation Radical

1999 ◽  
Vol 121 (48) ◽  
pp. 11171-11178 ◽  
Author(s):  
Garth A. Jones ◽  
Barry K. Carpenter ◽  
Michael N. Paddon-Row
Keyword(s):  
Transfer Process ◽  
Cation Radical ◽  
Hole Transfer ◽  
Surface Hopping

scholarly journals Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

2019 ◽  
Author(s):  
Yin Song ◽  
Alexander Schubert ◽  
Xiao Liu ◽  
Srijana Bhandari ◽  
Stephen R. Forrest ◽  
...  
Keyword(s):  
Density Functional ◽  
Electronic Spectroscopy ◽  
Golden Rule ◽  
Charge Generation ◽  
Functional Theory ◽  
Hole Transfer ◽  
Electronic Interactions ◽  
Efficient Charge ◽  
Donor Acceptor ◽  
Via Hole

<p>Efficient organic photovoltaics (OPVs) require broadband charge photogeneration with near-unity quantum yield. This can only be achieved by exploiting all pathways that generate charge. Electron transfer from organic donors to acceptors has been well-studied and is considered the primary path to charge photogeneration in OPVs. In contrast, much less is known about the hole transfer pathway. </p><p>Here we study charge photogeneration in an archetypical system comprising tetraphenyldibenzoperiflanthene: C70 blends using our recently developed multispectral two dimensional electronic spectroscopy (M-2DES), supported by time-dependent density functional theory and fully quantum-mechanical Fermi’s golden rule rate calculations. Our approach identifies in real time two rapid charge transfer pathways that are confirmed through computational analysis. Surprisingly, we find that both electron and hole transfer occur with comparable rates and efficiencies, facilitated by donor-acceptor electronic interactions. Our results highlight the importance of the hole transfer pathway for optimizing the efficiency of OPV devices employing small-molecule heterojunctions.<br></p>

scholarly journals Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system

2016 ◽  
Vol 195 ◽  
pp. 215-236 ◽  
Author(s):  
Jacob Spencer ◽  
Laura Scalfi ◽  
Antoine Carof ◽  
Jochen Blumberger
Keyword(s):  
Free Energy ◽  
Organic Semiconductors ◽  
Coupling Strength ◽  
Time Scale ◽  
Energy Barrier ◽  
Electronic Coupling ◽  
Free Energy Barrier ◽  
Surface Hopping ◽  
Wide Range ◽  
Donor Acceptor

We investigate the performance of fewest switches surface hopping (SH) in describing electron transfer (ET) for a molecular donor–acceptor system. Computer simulations are carried out for a wide range of reorganisation energy (λ), electronic coupling strength (Hab) and driving force using our recently developed fragment orbital-based SH approach augmented with a simple decoherence correction. This methodology allows us to compute SH ET rates over more than four orders of magnitude, from the sub-picosecond to the nanosecond time regime. We find good agreement with semi-classical ET theory in the non-adiabatic ET regime. The correct scaling of the SH ET rate with electronic coupling strength is obtained and the Marcus inverted regime is reproduced, in line with previously reported results for a spin-boson model. Yet, we find that the SH ET rate falls below the semi-classical ET rate in the adiabatic regime, where the free energy barrier is in the order of kBT in our simulations. We explain this by first signatures of non-exponential population decay of the initial charge state. For even larger electronic couplings (Hab = λ/2), the free energy barrier vanishes and ET rates are no longer defined. At this point we observe a crossover from ET on the vibronic time scale to charge relaxation on the femtosecond time scale that is well described by thermally averaged Rabi oscillations. The extension of the analysis from the non-adiabatic limit to large electronic couplings and small or even vanishing activation barriers is relevant for our understanding of charge transport in organic semiconductors.

Hole Transfer Originating from Weakly Bound Exciton Dissociation in Acceptor–Donor–Acceptor Nonfullerene Organic Solar Cells

2019 ◽  
Vol 10 (22) ◽  
pp. 7100-7106 ◽  
Author(s):  
Meng-Si Niu ◽  
Kang-Wei Wang ◽  
Xiao-Yu Yang ◽  
Peng-Qing Bi ◽  
Kang-Ning Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Exciton Dissociation ◽  
Weakly Bound ◽  
Hole Transfer ◽  
Donor Acceptor

scholarly journals Correction to “Hole Transfer Originating from Weakly Bound Exciton Dissociation in Acceptor–Donor–Acceptor Nonfullerene Organic Solar Cells”

2020 ◽  
Vol 11 (3) ◽  
pp. 831-831
Author(s):  
Meng-Si Niu ◽  
Kang-Wei Wang ◽  
Xiao-Yu Yang ◽  
Peng-Qing Bi ◽  
Kang-Ning Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Exciton Dissociation ◽  
Weakly Bound ◽  
Hole Transfer ◽  
Donor Acceptor

scholarly journals Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

2019 ◽  
Author(s):  
Yin Song ◽  
Alexander Schubert ◽  
Xiao Liu ◽  
Srijana Bhandari ◽  
Stephen R. Forrest ◽  
...  
Keyword(s):  
Density Functional ◽  
Electronic Spectroscopy ◽  
Golden Rule ◽  
Charge Generation ◽  
Functional Theory ◽  
Hole Transfer ◽  
Electronic Interactions ◽  
Efficient Charge ◽  
Donor Acceptor ◽  
Via Hole

<p>Efficient organic photovoltaics (OPVs) require broadband charge photogeneration with near-unity quantum yield. This can only be achieved by exploiting all pathways that generate charge. Electron transfer from organic donors to acceptors has been well-studied and is considered the primary path to charge photogeneration in OPVs. In contrast, much less is known about the hole transfer pathway. </p><p>Here we study charge photogeneration in an archetypical system comprising tetraphenyldibenzoperiflanthene: C70 blends using our recently developed multispectral two dimensional electronic spectroscopy (M-2DES), supported by time-dependent density functional theory and fully quantum-mechanical Fermi’s golden rule rate calculations. Our approach identifies in real time two rapid charge transfer pathways that are confirmed through computational analysis. Surprisingly, we find that both electron and hole transfer occur with comparable rates and efficiencies, facilitated by donor-acceptor electronic interactions. Our results highlight the importance of the hole transfer pathway for optimizing the efficiency of OPV devices employing small-molecule heterojunctions.<br></p>

Analysis of time-resolved donor-acceptor-pair spectra of ZnSe : Li and ZnSe : N

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 531-535
Author(s):  
P Bäume
Keyword(s):  
Acceptor Pair ◽  
Time Resolved ◽  
Donor Acceptor ◽  
Donor Acceptor Pair

Approaches to empirical donor-acceptor and polarity-parameters of polymers in solution and at interfaces

1992 ◽  
Vol 89 ◽  
pp. 1615-1622 ◽  
Author(s):  
S Spange ◽  
D Keutel ◽  
F Simon
Keyword(s):  
Donor Acceptor ◽  
Polarity Parameters

Evidence of a donor-acceptor type transition in CuGaSe2

1980 ◽  
Vol 41 (7) ◽  
pp. 707-712 ◽  
Author(s):  
A. Poure ◽  
G. Aguero ◽  
G. Masse ◽  
J.P. Aicardi
Keyword(s):  
Type Transition ◽  
Donor Acceptor

NET PHOTOSYNTHESIS AND EAR GRAIN CONTENT IN THE VARIETIES OF SPRING WHEAT UNDER THE INFLUENCE OF DONOR-ACCEPTOR RELATIONS

2012 ◽  
pp. 66-71
Author(s):  
E.F. Ionov ◽  
◽  
N.E. Ionova ◽  
V.A. Dragavtsev ◽  
◽  
...  
Keyword(s):  
Spring Wheat ◽  
Net Photosynthesis ◽  
Donor Acceptor
Sign in / Sign up

Export Citation Format

Share Document