Velocity Map Imaging Photoelectron Spectroscopy of Silver Iodide Aerosol Particles.

The valence band electronic structure of isolated silver iodide nanoparticles (AgI NP) was investigated by vacuum-ultraviolet aerosol photoelectron spectroscopy using the velocity map imaging technique (VUV VMI-PES). The VUV VMI-PES results were obtained for polydisperse aerosol produced by aggregation of hydrocolloid of silver iodide particles 8-15 nm in size. The ionization energy of the AgI particles was found to be 6.

calculations of temperature dependent electronic structures of inorganic halide perovskite materials.

Despite wide interest in halide perovskite materials, it is still challenging to accurately calculate their electronic structure and its temperature dependence. In this work, we present calculations of the temperature dependence of the electronic structure of CsPbX materials (X = Cl, Br or I) in the cubic form and of the zero temperature electronic structure of the orthorhombic phase of these materials. Phonon-induced temperature dependent band energy renormalization was calculated within the framework of Allen-Heine-Cardona theory, where we exploited the self-consistent procedure to determine both the energy level shifts and their broadenings.

Spectral Functions of the Holstein Polaron: Exact and Approximate Solutions.

It is generally accepted that the dynamical mean field theory gives a good solution of the Holstein model, but only in dimensions greater than two. Here, we show that this theory, which becomes exact in the weak coupling and in the atomic limit, provides an excellent, numerically cheap, approximate solution for the spectral function of the Holstein model in the whole range of parameters, even in one dimension. To establish this, we make a detailed comparison with the spectral functions that we obtain using the newly developed momentum-space numerically exact hierarchical equations of motion method, which yields electronic correlation functions directly in real time.

High-Resolution Doppler and Azimuth Estimation and Target Detection in HFSWR: Experimental Study.

In this paper, we present a new high-resolution algorithm for primary signal processing in High Frequency Surface Wave Radar (HFSWR). The algorithm has been developed to achieve and improve primary signal processing performance in existing HFSWR radars in terms of radar target detection. The proposed algorithm is based on a high-resolution estimate of the Range-Doppler (RD-HR) map using given number of frames in the selected integration period.

Nonequilibrium Thermodynamics of Charge Separation in Organic Solar Cells.

This work presents a novel theoretical description of the nonequilibrium thermodynamics of charge separation in organic solar cells (OSCs). Using stochastic thermodynamics, we take realistic state populations derived from the phonon-assisted dynamics of electron-hole pairs within photoexcited organic bilayers to connect the kinetics with the free energy profile of charge separation. Hereby, we quantify for the first time the difference between nonequilibrium and equilibrium free energy profile.

Performance Limits of Direct Wideband Coherent 3D Localization in Distributed Massive MIMO Systems.

We address the accuracy of wideband direct position estimation of a radio transmitter via a distributed antenna array in 5G cellular systems. Our derivations are based only on the presence of spatially coherent line-of-sight (LoS) signal components, which is a realistic assumption in small cells, especially in the mmWave range. The system model considers collocated time and phase synchronized receiving front-ends with antennas distributed in 3D space at known locations and connected to the front-ends via calibrated coaxial cables or analog radio-frequency-over-fiber links.

Direct Wideband Coherent Localization by Distributed Antenna Arrays.

We address wideband direct coherent localization of a radio transmitter by a distributed antenna array in a multipath scenario with spatially-coherent line-of-sight (LoS) signal components. Such a signal scenario is realistic in small cells, especially indoors in the mmWave range. The system model considers collocated time and phase synchronized receiving front-ends with antennas distributed in 3D space at known locations connected to the front-ends via calibrated coaxial cables or analog radio frequency over fiber links.

Naturally safe: Cellular noise for document security.

Modern document protection relies on the simultaneous combination of many optical features with micron and submicron structures, whose complexity is the main obstacle for unauthorized copying. In that sense, documents are best protected by the diffractive optical elements generated lithographically and mass-produced by embossing. The problem is that the resulting security elements are identical, facilitating mass-production of both original and counterfeited documents.

Investigation of carrier confinement in direct bandgap GeSn/SiGeSn 2D and 0D heterostructures.

Since the first demonstration of lasing in direct bandgap GeSn semiconductors, the research efforts for the realization of electrically pumped group IV lasers monolithically integrated on Si have significantly intensified. This led to epitaxial studies of GeSn/SiGeSn hetero- and nanostructures, where charge carrier confinement strongly improves the radiative emission properties. Based on recent experimental literature data, in this report we discuss the advantages of GeSn/SiGeSn multi quantum well and quantum dot structures, aiming to propose a roadmap for group IV epitaxy.

Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations.

The effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole.

Position estimation with a millimeter-wave massive MIMO system based on distributed steerable phased antenna arrays.

In this paper, we propose a massive MIMO (multiple-input-multiple-output) architecture with distributed steerable phased antenna subarrays for position estimation in the mmWave range. We also propose localization algorithms and a multistage/multiresolution search strategy that resolve the problem of high side lobes, which is inherent in spatially coherent localization. The proposed system is intended for use in line-of-sight indoor environments.

Electronic Properties of Free-Standing Surfactant-Capped Lead Halide Perovskite Nanocrystals Isolated in Vacuo.

We report an investigation of lead halide perovskite CHNHPbBr nanocrystals and associated ligand molecules by combining several different state-of-the-art experimental techniques, including synchrotron radiation-based XPS and VUV PES of free-standing nanocrystals isolated in vacuum. By using this novel approach for perovskite materials, we could directly obtain complete band alignment to vacuum of both CHNHPbBr nanocrystals and the ligands widely used in their preparation. We discuss the possible influence of the ligand molecules to apparent perovskite properties, and we compare the electronic properties of nanocrystals to those of bulk material.

Effects of thermal disorder on the electronic properties of ordered polymers.

The effects of thermal disorder on the electronic properties of crystalline polymers were investigated. Atomic configurations of the material were obtained using classical Monte Carlo simulations at room temperature, while electronic structure calculations were performed using the density functional theory based charge patching method and the overlapping fragment method. We investigated two different stable configurations of crystalline poly(3-hexylthiophene) (P3HT) and calculated the density of electronic states and the wave function localisation.

Importance of Polaronic Effects for Charge Transport in CdSe Quantum Dot Solids.

We developed an accurate model accounting for electron-phonon interaction in colloidal quantum dot supercrystals that allowed us to identify the nature of charge carriers and the electrical transport regime. We find that in experimentally analyzed CdSe nanocrystal solids, the electron-phonon interaction is sufficiently strong that small polarons localized to single dots are formed. Charge-carrier transport occurs by small polaron hopping between the dots, with mobility that decreases with increasing temperature.

Toward an ideal polymer binder design for high-capacity battery anodes.

The dilemma of employing high-capacity battery materials and maintaining the electronic and mechanical integrity of electrodes demands novel designs of binder systems. Here, we developed a binder polymer with multifunctionality to maintain high electronic conductivity, mechanical adhesion, ductility, and electrolyte uptake. These critical properties are achieved by designing polymers with proper functional groups.

A comparative study of electronic properties of disordered conjugated polymers.

The comparison of hole density of states (DOS) and hole mobilities of several organic polymer based systems was performed to gain insight into the main factors that determine the electrical properties of conjugated polymers. The DOS and the mobility of the systems under investigation were evaluated using an atomistic multiscale procedure. The results suggest that the irregularities in the shape of the polymer chains increase the diagonal disorder, while alkyl side chains act as spacers that reduce the diagonal disorder which originates from long range electrostatic interactions.

Electron-phonon coupling in crystalline organic semiconductors: microscopic evidence for nonpolaronic charge carriers.

We consider electron-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the selfconsistent Kohn-Sham potential corresponding to different phonon modes and go on to obtain the carrier-phonon coupling matrix elements (vertex functions). We then evaluate perturbatively the quasiparticle spectral residues for electrons at the bottom of the lowest unoccupied (LUMO), and holes at the top of the highest occupied (HOMO), band, obtaining Z(e) ≈ 0.

Electron and Hole Contributions to the Terahertz Photoconductivity of a Conjugated Polymer:Fullerene Blend Identified.

Time-resolved terahertz spectroscopy was employed for the investigation of charge-transport dynamics in benzothiadiazolo-dithiophene polyfluorene ([2,7-(9,9-dioctyl-fluorene)-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)]) (APFO-3) polymers with various chain lengths and in its monomer form, all blended with an electron acceptor ([6,6]-phenyl-C61-butyric acid methyl ester, PCBM). Upon photoexcitation, charged polaron pairs are created, negative charges are transferred to fullerenes, while positive polarons remain on polymers/monomers. Vastly different hole mobility in polymer and monomer blends allows us to distinguish the hole and electron contributions to the carrier mobility.

Electrical transport properties of oligothiophene-based molecular films studied by current sensing atomic force microscopy.

Using conducting probe atomic force microscopy (CAFM) we have investigated the electrical conduction properties of monolayer films of a pentathiophene derivative on a SiO(2)/Si-p+ substrate. By a combination of current-voltage spectroscopy and current imaging we show that lateral charge transport takes place in the plane of the monolayer via hole injection into the highest occupied molecular orbitals of the pentathiophene unit. Our CAFM data suggest that the conductivity is anisotropic relative to the crystalline directions of the molecular lattice.

The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole.

Insight into the electronic structure of disordered poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole in an amorphous region, in comparison to an ideal two-planar cofacial oligomer system, is pursued. The atomic structure of the amorphous polymer was obtained from classical molecular dynamics. It was subsequently used to calculate the electronic states and inter- and intrachain electronic coupling integrals using the density functional theory based charge patching method.

Overlapping fragments method for electronic structure calculation of large systems.

We present a method for the calculation of the electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of the system size that we studied (up to tens of thousands of atoms), the dominant part of the calculation scales linearly with the size of the system when all the states within a fixed energy interval are required.

Density of states and wave function localization in disordered conjugated polymers: a large scale computational study.

We present large-scale calculations of electronic structure of strongly disordered conjugated polymers. The calculations have been performed using the density functional theory based charge patching method for the construction of single-particle Hamiltonian and the overlapping fragments method for the efficient diagonalization of that Hamiltonian. We find that the hole states are localized due to the fluctuations of the electrostatic potential and not by the breaks in the conjugation of the polymer chain.

Charge carrier motion in disordered conjugated polymers: a multiscale Ab initio study.

We developed an ab initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

Electronic structure of disordered conjugated polymers: polythiophenes.

Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation, and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system, and the wave functions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization, and the role of chain interactions.