Related papers: Localization-dependent charge separation efficienc…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Pump-probe photoionization has been used to map the relaxation processes taking place from highly vibrationally excited levels of the S2 state of azulene, populated directly or via internal conversion from the S4 state. Photoelectron…
The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at…
Electronic phase separation is crucial for the fascinating macroscopic properties of the LaAlO3/SrTiO3 (LAO/STO) paradigm oxide interface, including the coexistence of superconductivity and ferromagnetism. We investigate this phenomenon…
Benzophenone serves as a prototype chromophore for studying the photochemistry of aromatic ketones, with applications ranging from biochemistry to organic light-emitting diodes. In particular, its intersystem crossing from the first singlet…
We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show that the di- and tri-sulfonated systems yield a CT state as…
Electron and hole separate-path transport is theoretically found in the pi-stacked organic layers and columns. This effect might be a solution for the charge recombination problem. The building molecules, named…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is an order of magnitude greater than the available thermal energy. Delocalization has been suggested to explain this fact, because it could…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
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.…
We measure the interdot charge relaxation time T_1 of a single electron trapped in an accumulation mode Si/SiGe double quantum dot. The energy level structure of the charge qubit is determined using photon assisted tunneling, which reveals…
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…
Single-, two-, and three-photon transitions were driven amongst five quantum states of a niobium persistent-current qubit. A multi-level energy-band diagram was extracted using microwave spectroscopy, and avoided crossings were directly…
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…