From molecular packing structures to electronic processes: theoretical simulations for organic solar cells

G Han, Y Yi, Z Shuai - Advanced Energy Materials, 2018 - Wiley Online Library
Molecular packing structures in the active layers have a crucial impact on the electronic
processes for organic solar cells. To date, however, it is still difficult to probe molecular self …

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 …

Efficient charge separation of cold charge-transfer states in organic solar cells through incoherent hopping

S Athanasopoulos, S Tscheuschner… - The journal of …, 2017 - ACS Publications
We demonstrate that efficient and nearly field-independent charge separation of electron–
hole pairs in organic planar heterojunction solar cells can be described by an incoherent …

The impact of driving force and temperature on the electron transfer in donor–acceptor blend systems

T Unger, S Wedler, FJ Kahle, U Scherf… - The Journal of …, 2017 - ACS Publications
We discuss whether electron transfer from a photoexcited polymer donor to a fullerene
acceptor in an organic solar cell is tractable in terms of Marcus theory, and whether the …

The enhancement of interfacial exciton dissociation by energetic disorder is a nonequilibrium effect

L Shi, CK Lee, AP Willard - ACS central science, 2017 - ACS Publications
The dissociation of excited electron–hole pairs is a microscopic process that is fundamental
to the performance of photovoltaic systems. For this process to be successful, the oppositely …

Generalization on entropy-ruled charge and energy transport for organic solids and biomolecular aggregates

K Navamani, K Rajkumar - ACS omega, 2022 - ACS Publications
Herein, a generalized version of the entropy-ruled charge and energy transport mechanism
for organic solids and biomolecular aggregates is presented. The effects of thermal disorder …

Spontaneous exciton dissociation at organic semiconductor interfaces facilitated by the orientation of the delocalized electron–hole wavefunction

TR Kafle, B Kattel, S Wanigasekara… - Advanced Energy …, 2020 - Wiley Online Library
In organic semiconductors, optical excitation does not necessarily produce free carriers.
Very often, electron and hole are bound together to form an exciton. Releasing free carriers …

Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation

QQ Pan, SB Li, YC Duan, Y Wu, J Zhang… - Physical Chemistry …, 2017 - pubs.rsc.org
The interface characteristic is a crucial factor determining the power conversion efficiency of
organic solar cells (OSCs). In this work, our aim is to conduct a comparative study on the …

Ultrafast Coherent Hole Injection at the Interface between CuSCN and Polymer PM6 Using Femtosecond Mid-Infrared Spectroscopy

G Healing, I Nadinov, WT Hadmojo, J Yin… - … applied materials & …, 2024 - ACS Publications
Tracking the dynamics of ultrafast hole injection into copper thiocyanate (CuSCN) at the
interface can be experimentally challenging. These challenges include restrictions in …

Charge dynamics in organic photovoltaic materials: Interplay between quantum diffusion and quantum relaxation

MH Lee, J Aragó, A Troisi - The Journal of Physical Chemistry C, 2015 - ACS Publications
This paper discusses the mechanism of generation of free charges in organic photovoltaic
cells (OPV) from electrostatically bound electron–hole pairs. The efficiency of this process is …