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Interpreting the impedance response of perovskite solar cells (PSC) is significantly more challenging than for most other photovoltaics. This is for a variety of reasons, of which the most significant are the mixed ionic-electronic…
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…
Perovskite solar cells (PSCs) have emerged as a promising photovoltaic technology, already achieving efficiencies surpassing 25%. However, effects such as hysteresis are commonly observed due to the interplay of ionic and electronic…
Organic-inorganic lead halide perovskites containing a mixture of iodide and bromide anions consistently perform better in donor-acceptor heterojunction solar cells than the standard methylammonium lead triiodide material. This observation…
Photo-doped states in strongly correlated charge transfer insulators are characterized by $d$-$d$ and $d$-$p$ interactions and the resulting intertwined dynamics of charge excitations and local multiplets. Here we use femtosecond x-ray…
Coupling molecular transition dipole moments to surface-plasmon polaritons (SPPs) results in the formation of new optical quasiparticles, i.e., plexcitons. Mixing the specific properties of matter excitations and light modes has proven to…
We report the site-specific probing of charge-transfer dynamics in a prototype system for organic photovoltaics (OPV) by picosecond time-resolved X-ray photoelectron spectroscopy. A layered system consisting of approximately two monolayers…
The oxygen evolution reaction (OER) at the surface of semiconductor photoanodes involves photo-generated holes that oxidize water. A certain fraction of the holes that reach the surface recombine with electrons from the conduction band,…
We study photoabsorption reaction and real Compton scattering (RCS) within the color dipole model. We rely on a photon wave function derived in the instanton vacuum model, and on the energy dependent phenomenological elastic dipole…
Photo-switching the physical properties of molecular systems opens large possibilities for driving materials far from equilibrium toward new states. Moreover, ultra-short pulses of light make it possible to induce and to record…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
Charge transport processes at interfaces which are governed by complex interfacial electronic structure play a crucial role in catalytic reactions, energy storage, photovoltaics, and many biological processes. Here, the first soft X-ray…
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…
Whereas their photophysics exhibits an intricate interplay of carriers with the lattice, most reports have so far relied on single compound studies. With the exception of variations of the organic spacer cations, the effect of constituent…
There is an enormous potential in applying conjugated polymers in novel organic opto-electronic devices such as light emitting diodes and solar cells. Although prototypes and first products exist, a comprehensive understanding of the…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…
Exciton-polaritons emerging from the interaction of photons and excitons in the strong coupling regime are intriguing quasiparticles for the potential exchange of energy during light-matter interaction processes such as light harvesting.…
We analyze a theoretical model for energy and electron transfer in an artificial photosynthetic system. The photosystem consists of a molecular triad (i.e., with a donor, a photosensitive unit, and an acceptor) coupled to four accessory…
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…