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Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons…
The pronounced light-matter interactions in photonic crystals make them interesting as opto-fludic "building blocks" for lab-on-a-chip applications. We show how conducting electrolytes cause dissipation and smearing of the…
In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar…
The interplay of migration, recombination, and dissociation of excitons in disordered media is studied theoretically in the low temperature regime. An exact expression for the photoluminescence spectrum is obtained. The theory is applied to…
Photosynthesis first step mechanism concerns the sunlight absorption and both negative and positive charges separation. Recent and important photosynthesis literature claims that this mechanism is quantum mechanics controlled, however…
We study theoretically the interaction of twisted light with graphene. The light-matter interaction matrix elements between the tight-binding states of electrons in graphene are determined near the Dirac points. We examine the dynamics of…
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we study in a fully atomistic picture the electronic excitation transfer between two photosynthetic pigments in real…
We extend Mulliken's theory of ground state charge transfer in a donor-acceptor complex to excited state charge transfer between pairs of identical $\pi$-conjugated oligomers, one of which is in the optically excited state and the other in…
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a very broad class of donor-acceptor…
Photosynthesis relies on efficient energy relaxation within the excited-state manifold of pigment-protein complexes. Since the protein scaffold is rather flexible, the resulting energetic and structural disorder gives rise to a complex…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
A simple phenomenological model for describing the conformational dynamics of biological macromolecules via the nonlinearity-induced instabilities is proposed. It is shown that the interaction between charges and bending degrees of freedom…
We use inhomogeneous nonequilibrium dynamical mean-field theory to investigate the spreading of photo-excited carriers in Mott insulating heterostructures with strong internal fields. Antiferromagnetic correlations are found to affect the…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
The interplay between charge stripes and pairing has long been a subject of scrutiny in a broad class of unconventional superconductors, as in some cases it is unclear whether this interplay benefits the ensuing superfluidity. Experiments…
In a first-principles study based on many-body perturbation theory, we analyze the optical excitations of azobenzene-functionalized SAMs with increasing packing density and different terminations, considering for comparison 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…
The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to electromagnetic radiation is expected to have been one of the…
Symmetry breaking and the emergence of order is one of the most fascinating phenomena in condensed matter physics. It leads to a plethora of intriguing ground states found in antiferromagnets, Mott insulators, superconductors, and…
We performed temperature dependent transient photovoltage and photocurrent measurements on poly(3-hexylthiophene):[6,6]-phenyl-C61 butyric acid methylester bulk heterojuction solar cells. We found a strongly charge carrier concentration and…