Quantum modeling of ultrafast photoinduced charge separation

CA Rozzi, F Troiani, I Tavernelli - Journal of Physics: Condensed …, 2017 - iopscience.iop.org
Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and
enzymes or protein activity being prominent examples. Their deep understanding thus …

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

D Fazzi, M Barbatti, W Thiel - Journal of the American Chemical …, 2016 - ACS Publications
Exciton dynamics governs energy transfer and charge generation in organic functional
materials. We investigate high-energy nonadiabatic excited-state dynamics for a …

Formally exact simulations of mesoscale exciton dynamics in molecular materials

L Varvelo, JK Lynd, DIG Bennett - Chemical Science, 2021 - pubs.rsc.org
Excited state carriers, such as excitons, can diffuse on the 100 nm to micron length scale in
molecular materials but only delocalize over short length scales due to coupling between …

Quantum dynamics of electron–hole separation in stacked perylene diimide-based self-assembled nanostructures

D Brey, W Popp, P Budakoti, G d'Avino… - The Journal of …, 2021 - ACS Publications
We report on high-dimensional quantum dynamical simulations of electron–hole separation
in self-assembled mesomorphic nanostructures composed of donor–acceptor conjugated co …

Ultrafast Hot Exciton Nonadiabatic Excited-State Dynamics in Green Fluorescent Protein Chromophore Analogue

B Lama, M Sarma - The Journal of Physical Chemistry B, 2024 - ACS Publications
The ultrafast high-energy nonadiabatic excited-state dynamics of the
benzylidenedimethylimidazolinone chromophore dimer has been investigated using an …

Phonon-assisted ultrafast charge separation in the PCBM band structure

SL Smith, AW Chin - Physical Review B, 2015 - APS
Organic solar cells separate strongly bound electron-hole pairs into free charges at
interfaces between electron donor and acceptor organic semiconductors. Recently, electron …

Exciton dissociation mediated by phonons in organic photovoltaics

S Fomichev, L Ruocco, A Tully, M Berciu - Physical Review B, 2023 - APS
It is well known that phonons can overscreen the bare Coulomb electron-electron repulsion,
turning it into the effective attraction that binds the Cooper pairs responsible for BCS …

Ultrafast carrier dynamics at organic donor–acceptor interfaces—a quantum-based assessment of the hop** model

MFX Dorfner, S Hutsch, R Borrelli… - Journal of Physics …, 2022 - iopscience.iop.org
We investigate the charge transfer dynamics of photogenerated excitons at the donor–
acceptor interface of an organic solar cell blend under the influence of molecular vibrations …

Origin of space-separated charges in photoexcited organic heterojunctions on ultrafast time scales

V Janković, N Vukmirović - Physical Review B, 2017 - APS
We present a detailed investigation of ultrafast (subpicosecond) exciton dynamics in the
lattice model of a donor/acceptor heterojunction. Exciton generation by means of a …

Exciton dissociation in organic solar cells: An embedded charge transfer state model

JJ Khabthani, K Chika, A Perrin, D Mayou - SciPost Physics, 2025 - scipost.org
Organic solar cells are a promising avenue for renewable energy, and our study introduces
a comprehensive model to investigate exciton dissociation processes at the donor-acceptor …