Related papers: Yield of exciton dissociation in a donor-acceptor …
The exciton dissociation and charge separation occurring on subpicosecond time scales following the photoexcitation are studied in a model donor/acceptor heterojunction using a fully quantum approach. Higher-than-LUMO acceptor orbitals…
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 interface. Examining quantum efficiency and emitted phonons…
In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of the conversion of excitation energy into free charge…
The power conversion efficiency (PCE) of organic solar cells (OSCs) has been largely improved by the introduction of novel non-fullerene acceptors (NFAs). Further improvements in PCE require a more comprehensive understanding of the free…
Modeling the charge-generation process is highly important to understand device physics and optimize power conversion efficiency of bulk-heterojunction (BHJ) organic solar cells (OSCs). Free carriers are generated by both ultrafast exciton…
In organic photovoltaics, the mechanism by which free electrons and holes are generated overcoming the Coulomb attraction is a currently much debated topic. To elucidate this mechanism at a molecular level, we carried out a combined…
In an organic blend the vibrational normal mode excited by exciton splitting is the same as the one coupled to charge hopping. Excess driving force for exciton splitting can therefore aid charge transfer, if vibrational relaxation is slow…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various…
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions of excess energy and molecular quadrupole moments to the…
We theoretically investigate an exciton transfer process in a donor domain of organic photovoltaic cells focusing on the roles of local and nonlocal electron-phonon interactions. Our model consists of a three-level system described by the…
In photovoltaics (PVs) and artificial photosynthetic systems based on excitons, the question of how energy must be lost in overcoming the Coulomb barrier, converting excitons to free charges, is fundamental, as it determines the achievable…
Organic solar cells (OSCs) 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…
Control of the band-edge offsets at heterojunctions between organic semiconductors allows efficient operation of either photovoltaic or light-emitting diodes. We investigate systems where the exciton is marginally stable against charge…
We present an exciton/lattice model of the electronic dynamics of primary photoexcitations in a polymeric semiconductor heterojunction which includes both polymer pi-stacking, energetic disorder, and phonon relaxation. Results from our…
The separation of photogenerated polaron pairs in organic bulk heterojunction solar cells is the intermediate but crucial step between exciton dissociation and charge transport to the electrodes. In state-of-the-art devices, above 80% of…
Understanding charge separation dynamics in organic semiconductor blends is crucial for optimizing the performance of organic photovoltaic solar cells. In this study, we explored the optoelectronic properties and charge separation dynamics…
Exciton dissociation at heterojunctions in photovoltaic devices is not completely understood despite being fundamentally necessary to generate electrical current. One of the fundamental issues for ab initio calculations is that hybrid…
We theoretically investigate an exciton-coupled electron transfer (XCET) process that is conversion of an exciton into a charge transfer state. This conversion happens in an exciton transfer (XT) process, and the electron moves away in an…
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 photoexcitation, exciton dissociation, and further charge separation…