相关论文: Photo-induced intermolecular charge transfer in po…

We study within the many-body Green's function GW and Bethe-Salpeter approaches the neutral singlet excitations of the zinctetraphenylporphyrin and C70 fullerene donor-acceptor complex. The lowest transition is a charge-transfer excitation…

The effects of adsorption of Zn-phthalocyanine (ZnPc) molecules on the superconductivity of the Si(111)-(root7xroot3)-In surface are studied through transport measurements under ultrahigh vacuum environment. The ZnPc molecules are found to…

A theoretical investigation of the excess energy dissipation of highly excited photoinjected electrons in both wurtzite and zincblende GaN is presented. The calculations are performed by solving numerically coupled quantum transport…

We employ Molecular Dynamics (MD) and Time-Dependent Density Functional Theory (TDDFT) to explore the fluorescence of Hydrogen-bonded dimer and trimer structures of Cyclic FF (Phe- Phe) molecules. We show that in some of these…

We present a theory of the electronic structure and photophysics of 1:1 blends of derivatives of polyparaphenylenevinylene and fullerenes. Within the same Coulomb-correlated Hamiltonian applied previously to interacting chains of…

Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV-irradiation in a transparent…

The 248nm and 193nm photodissociation of submonolayer quantities of CH$_3$Br and CH$_3$I adsorbed on thin layers of n-hexane indicate that the dissociation is caused by dissociative electron attachment from sub-vacuum level photoelectrons…

Electron capture by {\it isolated} atoms and ions proceeds by photorecombination. In this process a species captures a free electron by emitting a photon which carries away the excess energy. It is shown here that in the presence of an {\it…

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,…

Under high electrical current, some materials can emit electromagnetic radiation beyond incandescence. This phenomenon, referred to as electroluminescence, leads to the efficient emission of visible photons and is the basis of domestic…

We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…

We discuss the high energy photodisintegrataion of light nuclei in which the energy of the absorbed photon is equally shared between two nucleons in the target. For these reactions we investigate the model in which photon absorption by a…

Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…

The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…

Quantum chemical methods and time-resolved laser spectroscopy are employed to elucidate ultrafast charge separation processes in triphenylamine (TPA) derivatives upon photoexcitation. When changing the ambient solvent from generic ones to…

Superconductivity in organic conductors is often tuned by the application of chemical or external pressure. With this type of tuning, orbital overlaps and electronic bandwidths are manipulated, whilst the properties of the molecular…

We describe a method for simulating exciton dynamics in protein-pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchical equations of motion, which are used to describe quantum…

The Q-cycle mechanism plays an important role in the conversion of the redox energy into the energy of the proton electrochemical gradient across the biomembrane. The bifurcated electron transfer reaction, which is built into this…

The understanding of charge transfer processes in mixed-dimensional quasi-2D perovskites is crucial for their application in high-performance photovoltaic devices. In this work, we investigate the link between charge transport dynamics and…

Hybrid heterostructures combining transition metal dichalcogenides (TMDs) with light-harvesting dyes are promising materials for next-generation optoelectronics. Yet, controlling and understanding interfacial charge transfer mechanisms in…