QM/MM study of l-lactate oxidation by flavocytochrome b2.

In this work, we have performed molecular dynamics simulations using a hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) scheme to study the mechanism of l-lactate oxidation by flavocytochrome b2 (Fcb2). Our results obtained at the QM(AM1)/MM level have been improved by single-point corrections using density functional theory (DFT) methods. Free energy surfaces have been calculated in the framework of the hydride transfer hypothesis. This mechanism involves the transfer of the lactate hydroxyl proton to H373 while the substrate αH atom is transferred as a hydride to the flavin mononucleotide (FMN) prosthetic group anchored in the active site. Four different systems have been modeled: wild-type enzyme considering R289 in a distal or a proximal conformation observed in crystal structures and the D282N and Y254L variants (with R289 in a distal position). Simulation results highlight the influence of the environment on the catalytic mechanism by describing a step-wise process in the WT enzyme with R289 in a distal position and a concerted mechanism for the other systems. In the step-wise mechanism, the hydride transfer to flavin can occur only after a proton transfer from substrate to H373. Modifications of the electrostatic field around l-lactate or H373 disfavor the highly charged complex resulting from this proton transfer. Simulations of the Y254L variant also reveal some effect of steric changes.

A generalized Kerker condition for highly directive nanoantennas.

A nanoantenna with balanced electric and magnetic dipole moments, known as the first Kerker condition, exhibits a directive radiation pattern with zero backscattering. In principle, a nanoantenna can provide even better directionality if higher order moments are properly balanced. Here, we study a generalized Kerker condition in the example of a nanoring nanoantenna supporting electric dipole and electric quadrupole moments. Nanoring antennas are well suited since both multipole moments can be almost independently tuned to meet the generalized Kerker condition.

Pseudospin-induced motion of cavity polariton soliton molecules.

We study the effect of pseudospin precession of exciton-polaritons, known as optical spin Hall effect, on the dynamics of polariton solitons in semiconductor microresonators operating in the strong-coupling regime. We demonstrate that elliptically polarized polariton solitons, coherently driven by a linearly polarized pump, can form robust bound states. Due to spin-to-orbital angular momentum conversion, these polariton soliton molecules move uniformly in the mirror plane provided transverse electric-transverse magnetic mode splitting is taken into account.

Combining randomly textured surfaces and photonic crystals for the photon management in thin film microcrystalline silicon solar cells.

Photon management aims at optimizing the solar cell efficiency by, e.g., incorporating supporting optical nanostructures for absorption enhancement. Their geometrical design, however, is usually a compromise since requirements in different spectral domains need to be accommodated. This issue can be mitigated if multiple optical nanostructures are integrated. Here, we present a photon management scheme that combines the benefits of a randomly textured surface and an opaline photonic crystal. Moreover, upon considering the device with an increasing complexity, we show that a structure that respects the mutual fabrication constraints has the best performance, i.e., a device where the photonic crystal is not perfect but to some extent amorphous as enforced by the presence of the texture.

Spontaneously walking discrete cavity solitons.

We study the dynamics of oscillating discrete solitons in an array of coupled Kerr-nonlinear cavities. They emanate from stationary discrete cavity solitons due to Hopf instability and are very robust. We show that these oscillating solitons can spontaneously lose their spatial symmetry and start rocking around the equilibrium position. Moreover they can suddenly jump to adjacent resonators starting a chaotic motion along the array, resembling the Brownian motion of particles. We also identify the parameter domain where they move with constant velocity across the array.

Tunable graphene antennas for selective enhancement of THz-emission.

In this paper, we will introduce THz graphene antennas that strongly enhance the emission rate of quantum systems at specific frequencies. The tunability of these antennas can be used to selectively enhance individual spectral features. We will show as an example that any weak transition in the spectrum of coronene can become the dominant contribution. This selective and tunable enhancement establishes a new class of graphene-based THz devices, which will find applications in sensors, novel light sources, spectroscopy, and quantum communication devices.

Scattering cancellation of the magnetic dipole field from macroscopic spheres.

Based on the scattering cancellation technique we suggest a cloak that allows to conceal macroscopic objects, i.e. objects with an optical size comparable to wavelengths in the visible and whose scattering response is dominated by a magnetic dipole contribution. The key idea in our approach is to use a shell of polaritonic spheres around the object to be cloaked. These spheres exhibit an artificial magnetism. In a systematic investigation, where we progressively increase the complexity of the considered structure, we devise the requirements imposed on the shell and outline how it can be implemented with natural available materials.

Optical properties of a fabricated self-assembled bottom-up bulk metamaterial.

We investigate the optical properties of a true three-dimensional metamaterial that was fabricated using a self-assembly bottom-up technology. The metamaterial consists of closely packed spherical clusters being formed by a large number of non-touching gold nanoparticles. After presenting experimental results, we apply a generalized Mie theory to analyze its spectral response revealing that it is dominated by a magnetic dipole contribution. By using an effective medium theory we show that the fabricated metamaterial exhibits a dispersive effective permeability, i.e. artificial magnetism. Although this metamaterial is not yet left-handed it might serve as a starting point for achieving bulk metamaterials by using bottom-up approaches.

Nonlinear all-photonic-crystal Fabry-Perot resonator with angle-independent bistability.

We propose a nonlinear all-photonic-crystal (PhC) Fabry-Perot cavity tuned to the subdiffractive regime of the interior PhC, and we study angular-resolved nonlinear propagation of monochromatic plane wave excitations. With rigorous numerical simulations, we show that, for sufficiently large negative pump detunings and a focusing nonlinearity, the transmitted field has a bistable dependence on the pump field. Moreover, we reveal that, in contrast to a homogeneous resonator for different inclinations, the hysteresis curve is virtually unchanged for a fairly wide angular range. This may pave the way for obtaining novel kinds of nonlinear localized solutions in driven nonlinear resonators.

Comparison and optimization of randomly textured surfaces in thin-film solar cells.

Using rigorous diffraction theory we investigate the scattering properties of various random textures currently used for photon management in thin-film solar cells. We relate the haze and the angularly resolved scattering function of these cells to the enhancement of light absorption. A simple criterion is derived that provides an explanation why certain textures operate more beneficially than others. Using this criterion we propose a generic surface profile that outperforms the available substrates. This work facilitates the understanding of the effect of randomly textured surfaces and provides guidelines towards their optimization.

Asymmetric transmission of linearly polarized light at optical metamaterials.

We experimentally demonstrate a three-dimensional chiral optical metamaterial that exhibits an asymmetric transmission for forwardly and backwardly propagating linearly polarized light. The observation of this novel effect requires a metamaterial composed of three-dimensional chiral meta-atoms without any rotational symmetry. Our analysis is supported by a systematic investigation of the transmission matrices for arbitrarily complex, generally lossy media that allows deriving a simple criterion for asymmetric transmission in an arbitrary polarization base. Contrary to physical intuition, in general the polarization eigenstates in such three-dimensional and low-symmetry metamaterials do not obey fixed relations and the associated transmission matrices cannot be symmetrized.

Two-dimensional localization of exciton polaritons in microcavities.

We report two-dimensional localization of exciton polaritons in a coherently pumped planar semiconductor microcavity operating in the strong-coupling regime. Two-dimensional polariton solitons exist despite the opposite dispersion signs along the orthogonal in plane directions. Nonlinearities compensating the opposing dispersions have different physical origins and are due to the repulsion of polaritons on one side and due to parametric four-wave mixing on the other. Both of these nonlinearities can support their respective families of one-dimensional solitons, which coexist with each other and with the two-dimensional solitons.

Understanding the electric and magnetic response of isolated metaatoms by means of a multipolar field decomposition.

We introduce a technique to decompose the scattered near field of two-dimensional arbitrary metaatoms into its multipole contributions. To this end we expand the scattered field upon plane wave illumination into cylindrical harmonics as known from Mie's theory. By relating these cylindrical harmonics to the field radiated by Cartesian multipoles, the contribution of the lowest order electric and magnetic multipoles can be identified. Revealing these multipoles is essential for the design of metamaterials because they largely determine the character of light propagation. In particular, having this information at hand it is straightforward to distinguish between effects that result either from the arrangement of the metaatoms or from their particular design.

Doubly resonant optical nanoantenna arrays for polarization resolved measurements of surface-enhanced Raman scattering.

We report that rhomb-shaped metal nanoantenna arrays support multiple plasmonic resonances, making them favorable bio-sensing substrates. Besides the two localized plasmonic dipole modes associated with the two principle axes of the rhombi, the sample supports an additional grating-induced surface plasmon polariton resonance. The plasmonic properties of all modes are carefully studied by far-field measurements together with numerical and analytical calculations. The sample is then applied to surface-enhanced Raman scattering measurements. It is shown to be highly efficient since two plasmonic resonances of the structure were simultaneously tuned to coincide with the excitation and the emission wavelength in the SERS experiment. The analysis is completed by measuring the impact of the polarization angle on the SERS signal.

Three-dimensional light bullets in arrays of waveguides.

We report the first experimental observation of three-dimensional light bullets, excited by femtosecond pulses in a system featuring quasi-instantaneous cubic nonlinearity and a periodic, transversally modulated refractive index. Stringent evidence of the excitation of light bullets is based on time-gated images and spectra which perfectly match our numerical simulations. Furthermore, we reveal a novel evolution mechanism forcing the light bullets to follow varying dispersion or diffraction conditions, until they leave their existence range and decay.

Observation of three-dimensional discrete-continuous x waves in photonic lattices.

We report on the generation of three-dimensional discrete X waves in a femtosecond laser-written waveguide array. Our measurements constitute the first experimental observation of temporally localized three-dimensional discrete-continuous entities. The X waves spontaneously emerge from a single-site excitation due to the discrete diffraction of the lattice and the normally dispersive as well as cubically nonlinear properties of the fused silica used as host material.

Nonlinearity-induced broadening of resonances in dynamically modulated couplers.

We report the observation of nonlinearity-induced broadening of resonances in dynamically modulated directional couplers. When the refractive index of the guiding channels in the coupler is harmonically modulated along the propagation direction and is out-of-phase in two channels, coupling can be completely inhibited at resonant modulation frequencies. We observe that nonlinearity broadens such resonances and that localization can be achieved even in detuned systems at power levels well below those required in unmodulated couplers.

Inhibition of light tunneling in waveguide arrays.

We report the observation of almost perfect light tunneling inhibition at the edge and inside laser-written waveguide arrays due to band collapse. When the refractive index of the guiding channels is harmonically modulated along the propagation direction and out-of-phase in adjacent guides, light is trapped in the excited waveguide over a long distance due to resonances. The phenomenon can be used for tuning the localization threshold power.

Bright cavity polariton solitons.

The lower branch of the dispersion relation of exciton polaritons in semiconductor microcavities, operating in the strong-coupling regime, contains sections of both positive and negative curvature along one spatial direction. We show that this leads to the existence of stable one-dimensional bright microcavity solitons supported by the repulsive polariton nonlinearity. To achieve localization along the second transverse direction we propose to create a special soliton waveguide by changing the cavity detuning and hence the boundary of the soliton existence in such a way that the solitons are allowed only within the stripe of the desired width.

Observation of two-dimensional defect surface solitons.

We report on the experimental observation of two-dimensional solitons located in defect channels at the surface of a hexagonal waveguide array. The threshold power for the excitation of solitons existing owing to total internal reflection grows with decrease of the refractive index in negative defects and vanishes for sufficiently strong positive defects. Negative defects can also support linear surface modes existing owing to Bragg-type reflections.