相关论文: Localization-dependent charge separation efficienc…
The electronic excitation of a conjugated molecule-insulator interface, as exemplified by the adsorption of benzoic acid and its phenolic derivative on NaCl(001) surface, is addressed by many-body Green's function methods. By solving the…
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which delocalization (and decoherence) rates are…
Excited states in $^{14}$O have been investigated both experimentally and theoretically. Experimentally, these states were produced via neutron-knockout reactions with a fast $^{15}$O beam and the invariant-mass technique was employed to…
The power conversion efficiency of organic solar cells has recently improved beyond 20%. The active layers of these devices comprise of at least two organic semiconductors, forming a type II heterojunction. Hereby, the device performance is…
Photosynthetic antenna complexes achieve high quantum efficiency through exciton transport in coupled pigment networks. Conventional Frenkel-exciton models treat each chromophore as a structureless site and neglect internal electronic…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
The combination of wide-band gap semiconductors like zinc oxide (ZnO) and graphene quantum dots (GQDs) is a promising strategy to tune optoelectronic properties of GQDs and to develop new functionalities. Here we report on a theoretical…
Within a rigid-band correlated electron model for oligomers of poly-(paraphenylene) (PPP) and poly-(paraphenylenevinylene) (PPV), we show that there exist two fundamentally different classes of two-photon A$_g$ states in these systems to…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
We report a new experimental method to measure the localization length of photo-generated carriers in an organic donor-acceptor photovoltaic blend by comparing their dielectric and electron spin-resonance susceptibilities which are…
We have analyzed two mechanisms proposed recently for superconductivity in doped SrTiO3 - the plasmon-mediated pairing and the potential of an instantaneous attraction between two electrons that owes its origin to the exchange by…
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…
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 propose a first-principle method for evaluations of the time-dependent electron distribution function of excited electrons in the conduction band of semiconductors. The method takes into account the excitations of electrons by external…
This work presents a novel theoretical description of the non-equilibrium thermodynamics of charge separation process in organic solar cells (OSCs). Using the theory of stochastic thermodynamics, we connect the phonon-assisted dynamics and…
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-C6D5). The vibronic interactions, which…
We study the surface stability of the layered bismuth-oxide Bi$_2$WO$_6$ and Bi$_2$MoO$_6$ photocatalysts, which belong to the series of Aurivillius (Bi$_2$A$_{n-1}$B$_{n}$O$_{3n+3}$) perovskites and have been proposed as efficient…
We show the system of a heavy charged particle and a neutral atom can be described by a low-energy effective field theory where the attractive $1/r^4$ induced dipole potential determines the long-distance/low-energy wave functions. The…
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on $\pi$-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy and…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…