相关论文: Intermolecular Vibrations Drive Ultrafast Singlet …
Internal conversion from the photoexcited state to a correlated singlet triplet-pair state is believed to be the precursor of singlet fission in carotenoids. We present numerical simulations of this process using a pi-electron model that…
Polaritons are unique hybrid light-matter states that offer an alternative way to manipulate chemical processes and change material properties. In this work we theoretically demonstrate that singlet fission dynamics can be accelerated under…
Excitons in organic crystalline semiconductors play a crucial role in the operation of optoelectronic devices such as organic solar cells, light-emitting diodes, and photodetectors. The excitonic properties of materials are dramatically…
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets). The molecular structure elements that…
The electronic interaction between an optically active singlet state ($S_1S_0$) and a dark state of singlet multiplicity, known as correlated triplet pair ($^1[TT]$), plays a crucial role in the effective transformation from $S_1S_0$ to…
The coherent two-dimensional (2D) electronic spectra with respect to the singlet fission (SF) process in organic molecular aggregates are simulated by the Davydov ansatz combined with the Frenkel-Dirac time-dependent variational algorithm.…
We describe our dynamical simulations of the excited states of the carotenoid, neurosporene, following its photoexcitation into the 'bright' (nominally $1^1B_u^+$) state. We employ the adaptive tDMRG method on the UV model of…
The photo-driven process of singlet fission generates coupled triplet pairs (TT) with fundamentally intriguing and potentially useful properties. The quintet 5TT0 sublevel is particularly interesting for quantum information because it is…
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 representation of information within the spins of electrons and nuclei has been powerful in the ongoing development of quantum computers. Although nuclear spins are advantageous as quantum bits (qubits) due to their long coherence…
Understanding and controlling exciton transport is a strategic way to enhance the optoelectronic properties of high-performance organic devices. In this article we study triplet exciton migration in crystalline poly($p$-phenylene vinylene)…
We investigate the cascade decay mechanism for ultrafast intersystem crossing mediated by the spin-orbit coupling in transition-metal complexes. A quantum-mechanical description of the cascading process that occurs after photoexcitation is…
Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with ultrafast X-ray transient absorption…
We have evaluated hyperfine-induced electron spin dynamics for two electrons confined to a double quantum dot. Our quantum solution accounts for decay of a singlet-triplet correlator even in the presence of a fully static nuclear spin…
When considering the optimal molecular packing to realize charge multiplication in organic photovoltaic materials, subtle changes in intermolecular charge transfer (CT) coupling can strongly modulate singlet fission. To understand why…
We present a generic theory of primary photoexcitations in low band gap donor-acceptor conjugated copolymers. Because of the combined effects of strong electron correlations and broken symmetry, there is considerable mixing between a…
Non-radiative exciton relaxation processes are critical for energy transduction efficiencies in optoelectronic materials, but how these processes are connected to the underlying crystal structure and its associated electron, exciton, and…
A new mechanism for the primary photoinduced charge separation in photosynthesis is proposed. It involves as real intermediate between the excited special pair state P* and the primary charge separated state P+HL- a trip-trip-singlet PTBLT,…
Inclusion of heavy metal atoms in a polymer backbone allows transitions between the singlet and triplet manifolds. Interfacial dissociation of triplet excitons constitutes a viable mechanism for enhancing photovoltaic (PV) efficiencies in…
Organic solar cells (OSCs) have recently shown a rapid improvement in their performance, bringing power conversion efficiencies (PCEs) closer to the point where commercial applications of the technology become viable. However, the low…