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Register a new userGetting excited: Challenges in quantum-classical studies of excitons in polymeric systems
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A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE). DFT calculations were employed to improve and develop force field parameters for MM/MD simulations. Many-body Greens functions theory within the GW approximation and the Bethe-Salpeter equation were utilized to describe excited states of the systems. Reliability of the excitation energies based on the MM/MD conformations was examined and compared to the excitation energies from DFT conformations. The results show an overall agreement between the optical excitations based on MM/MD conformations and DFT conformations. This allows for calculation of excitation energies based on MM/MD conformations.
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Photoluminescence (PL) and reflectivity spectra of a high-quality InGaAs/GaAs quantum well structure reveal a series of ultra-narrow peaks attributed to the quantum confined exciton states. The intensity of these peaks decreases as a function of temperature, while the linewidths demonstrate a complex and peculiar behavior. At low pumping the widths of all peaks remain quite narrow ($< 0.1$ meV) in the whole temperature range studied, $4 - 30K$. At the stronger pumping, the linewidth first increases and than drops down with the temperature rise. Pump-probe experiments show two characteristic time scales in the exciton decay, $< 10$ps and $15 - 45ns$, respectively. We interpret all these data by an interplay between the exciton recombination within the light cone, the exciton relaxation from a non-radiative reservoir to the light cone, and the thermal dissociation of the non-radiative excitons. The broadening of the low energy exciton lines is governed by the radiative recombination and scattering with reservoir excitons while for the higher energy states the linewidths are also dependent on the acoustic phonon relaxation processes.
Concentrating on bosonic lattice systems, we ask whether and how Excited State Quantum Phase Transition (ESQPT) singularities occur in condensed matter systems with ground state QPTs. We study in particular the spectral singularities above the ground-state phase diagram of the boson Hubbard model. As a general prerequisite, we point out the analogy between ESQPTs and van Hove singularities (vHss).
The control of strain in two-dimensional materials opens exciting perspectives for the engineering of their electronic properties. While this expectation has been validated by artificial-lattice studies, it remains elusive in the case of atomic lattices. Remarkable results were obtained on nanobubbles and nano-wrinkles, or using scanning probes; microscale strain devices were implemented exploiting deformable substrates or external loads. These devices lack, however, the flexibility required to fully control and investigate arbitrary strain profiles. Here, we demonstrate a novel approach making it possible to induce strain in graphene using polymeric micrometric artificial muscles (MAMs) that contract in a controllable and reversible way under an electronic stimulus. Our method exploits the mechanical response of poly-methyl-methacrylate (PMMA) to electron-beam irradiation. Inhomogeneous anisotropic strain and out-of-plane deformation are demonstrated and studied by Raman, scanning-electron and atomic-force microscopy. These can all be easily combined with the present device architecture. The flexibility of the present method opens new opportunities for the investigation of strain and nanomechanics in two-dimensional materials.
Exotic electronic states are realized in novel quantum materials. This field is revolutionized by the topological classification of materials. Such compounds necessarily host unique states on their boundaries. Scanning tunneling microscopy studies of these surface states have provided a wealth of spectroscopic characterization, with the successful cooperation of ab initio calculations. The method of quasiparticle interference imaging proves to be particularly useful for probing the dispersion relation of the surface bands. Herein, how a variety of additional fundamental electronic properties can be probed via this method is reviewed. It is demonstrated how quasiparticle interference measurements entail mesoscopic size quantization and the electronic phase coherence in semiconducting nanowires; helical spin protection and energy-momentum fluctuations in a topological insulator; and the structure of the Bloch wave function and the relative insusceptibility of topological electronic states to surface potential in a topological Weyl semimetal.
Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by FRET based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET - in particular, we show that the commonly used nearest-neighbor FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems.
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