相关论文: Localization-dependent charge separation efficienc…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
We find a characteristic low-energy peak structure located in the range of 100-300 cm$^{-1}$ in the optical conductivity spectra of a quasi-two-dimensional organic compound with a triangular lattice,…
Using kinetic Monte Carlo simulations, we show that molecular morphologies found in non-equilibrium growth can be strongly different from those at equilibrium. We study the prototypical hybrid inorganic-organic system 6P on ZnO(10-10)…
The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical…
Within the framework of a model, that takes into account two-particle hybridization of conduction and localized electrons, the effective interaction between conduction electrons is calculated. It is shown that this interaction is attractive…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
Non-fullerene acceptors (NFA), such as Y6, have significantly improved the efficiency of organic photovoltaic devices (OPVs). However, the fundamental processes behind the high efficiencies of NFA devices have remained incompletely…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
We study an energy relaxation process after many degrees of freedom are excited in a Hamiltonian system with a large number of degrees of freedom. Bottlenecks of relaxation, where relaxations of the excited elements are drastically slowed…
The charge photogeneration process in organic molecules is investigated by a quantum heat engine model, in which two molecules are modeled by a two-spin system sandwiched between two bosonic baths at their own temperatures. The two baths…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
The pH dependence of emission from graphene oxide is believed to be due to the protonation of surface functional groups. In this study we use transient absorption spectroscopy to study the sub-picosecond charge dynamics in graphene oxide…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Real-world infrastructure planning increasingly involves strategic interactions among autonomous agents competing over congestible, limited resources. Applications such as Electric Vehicle (EV) charging, emergency response, and intelligent…