From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

2014 ◽  
Vol 16 (44) ◽  
pp. 24457-24465 ◽  
Author(s):  
Alessio Petrone ◽  
David B. Lingerfelt ◽  
Nadia Rega ◽  
Xiaosong Li
Keyword(s):  
Charge Transfer ◽  
Block Copolymers ◽  
Real Time ◽  
Charge Separation ◽  
The Real ◽  
Separation Mechanisms ◽  
Electronic Dynamics ◽  
Donor Acceptor ◽  
A Charge

Real-time TDDFT electronic dynamics for studying the charge separation mechanisms in donor/acceptor block copolymers.

scholarly journals Exciton dissociation and charge separation at donor–acceptor interfaces from quantum-classical dynamics simulations

2020 ◽  
Vol 221 ◽  
pp. 547-563 ◽  
Author(s):  
Aaron Kelly
Keyword(s):  
Real Time ◽  
Liouville Equation ◽  
Charge Separation ◽  
Classical Dynamics ◽  
Nonadiabatic Dynamics ◽  
Exciton Dissociation ◽  
The Real ◽  
Time Dynamics ◽  
Donor Acceptor ◽  
Dynamics Simulations

Nonadiabatic dynamics simulations based on the quantum-classical Liouville equation are employed to study the real-time dynamics of exciton dissociation and charge separation at a model donor–acceptor interface.

Thermally assisted charge transfer and charge separation in organic donor–acceptor solar cells

2020 ◽  
Vol 117 (16) ◽  
pp. 163301
Author(s):  
Teng Gao ◽  
Qiuxia Lu ◽  
Wei Qin ◽  
Fanyao Qu ◽  
Shijie Xie
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Charge Separation ◽  
Donor Acceptor

scholarly journals Higher-Energy Charge Transfer States Facilitate Charge Separation in Donor–Acceptor Molecular Dyads

2017 ◽  
Vol 121 (24) ◽  
pp. 13043-13051 ◽  
Author(s):  
Donghyun Lee ◽  
Michael A. Forsuelo ◽  
Aleksey A. Kocherzhenko ◽  
K. Birgitta Whaley
Keyword(s):  
Charge Transfer ◽  
Charge Separation ◽  
Energy Charge ◽  
Molecular Dyads ◽  
Donor Acceptor

scholarly journals Nanopore-induced host–guest charge transfer phenomena in a metal–organic framework

2018 ◽  
Vol 9 (13) ◽  
pp. 3282-3289 ◽  
Author(s):  
S. Yamamoto ◽  
J. Pirillo ◽  
Y. Hijikata ◽  
Z. Zhang ◽  
K. Awaga
Keyword(s):  
Charge Transfer ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Donor And Acceptor ◽  
Organic Electron ◽  
Donor Acceptor ◽  
Metal Organic ◽  
Bulk Scale ◽  
A Charge ◽  
Organic Framework

Using the “crystal sponge” approach, weak organic electron donor molecules were impregnated and evenly distributed in a crystal of a metal–organic framework (MOF), with the self-assembly of the donor–acceptor pairs with electron acceptor ligands. The nanopores of the MOF confined them and induced a charge transfer phenomenon, which would not occur between donor and acceptor molecules in a bulk scale.

scholarly journals Long-lived and disorder-free charge transfer states enable endothermic charge separation in efficient non-fullerene organic solar cells

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ture F. Hinrichsen ◽  
Christopher C. S. Chan ◽  
Chao Ma ◽  
David Paleček ◽  
Alexander Gillett ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Charge Separation ◽  
Free Charge ◽  
Charge Generation ◽  
Time Resolved ◽  
Thermodynamic Conditions ◽  
Donor Acceptor ◽  
Interfacial Charge

Abstract Organic solar cells based on non-fullerene acceptors can show high charge generation yields despite near-zero donor–acceptor energy offsets to drive charge separation and overcome the mutual Coulomb attraction between electron and hole. Here, we use time-resolved optical spectroscopy to show that free charges in these systems are generated by thermally activated dissociation of interfacial charge-transfer states that occurs over hundreds of picoseconds at room temperature, three orders of magnitude slower than comparable fullerene-based systems. Upon free electron–hole encounters at later times, both charge-transfer states and emissive excitons are regenerated, thus setting up an equilibrium between excitons, charge-transfer states and free charges. Our results suggest that the formation of long-lived and disorder-free charge-transfer states in these systems enables them to operate closely to quasi-thermodynamic conditions with no requirement for energy offsets to drive interfacial charge separation and achieve suppressed non-radiative recombination.

scholarly journals Controlling charge separation in a novel donor–acceptor metal–organic framework via redox modulation

2014 ◽  
Vol 5 (12) ◽  
pp. 4724-4728 ◽  
Author(s):  
C. F. Leong ◽  
B. Chan ◽  
T. B. Faust ◽  
D. M. D'Alessandro
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Charge Separation ◽  
Metal Organic Framework ◽  
Redox Modulation ◽  
Naphthalene Diimide ◽  
Computational Calculations ◽  
Donor Acceptor ◽  
Metal Organic ◽  
Organic Framework

Donor–acceptor charge transfer interactions in a tetrathiafulvalene–naphthalene diimide-based metal–organic framework (MOF) are interrogated using a complementary suite of solid state spectroscopic, electrochemical and spectroelectrochemical methods along with computational calculations.

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