Schott (Germany)

Quantum technologies are increasingly driving the field of precision metrology. While current techniques for sensing and recording time rely on classical devices, quantum sensors exploit quantum systems to reach unprecedented levels of precision. The working part of the sensor contains one or a few qubits, and resources like quantum entanglement are chosen and tailored to maximize sensitivity. This review introduces quantum sensing from the perspective of working experimentalists, with specific sensor implementations, concepts and methods, and recent developments.

We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European Graphene Flagship and outlines the main targets and research areas as best understood at the start of this ambitious project. We provide an overview of the key aspects of graphene and related materials (GRMs), ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries. We also define an extensive list of acronyms in an effort to standardize the nomenclature in this emerging field.

Carrier concentration profiles of two-dimensional electron gases are investigated in wurtzite, Ga-face AlxGa1−xN/GaN/AlxGa1−xN and N-face GaN/AlxGa1−xN/GaN heterostructures used for the fabrication of field effect transistors. Analysis of the measured electron distributions in heterostructures with AlGaN barrier layers of different Al concentrations (0.15<x<0.5) and thickness between 20 and 65 nm demonstrate the important role of spontaneous and piezoelectric polarization on the carrier confinement at GaN/AlGaN and AlGaN/GaN interfaces. Characterization of the electrical properties of nominally undoped transistor structures reveals the presence of high sheet carrier concentrations, increasing from 6×1012 to 2×1013 cm−2 in the GaN channel with increasing Al-concentration from x=0.15 to 0.31. The observed high sheet carrier concentrations and strong confinement at specific interfaces of the N- and Ga-face pseudomorphic grown heterostructures can be explained as a consequence of interface charges induced by piezoelectric and spontaneous polarization effects.

Two dimensional electron gases in AlxGa1−xN/GaN based heterostructures, suitable for high electron mobility transistors, are induced by strong polarization effects. The sheet carrier concentration and the confinement of the two dimensional electron gases located close to the AlGaN/GaN interface are sensitive to a large number of different physical properties such as polarity, alloy composition, strain, thickness, and doping of the AlGaN barrier. We have investigated these physical properties for undoped and silicon doped transistor structures by a combination of high resolution x-ray diffraction, atomic force microscopy, Hall effect, and capacitance–voltage profiling measurements. The polarization induced sheet charge bound at the AlGaN/GaN interfaces was calculated from different sets of piezoelectric constants available in the literature. The sheet carrier concentration induced by polarization charges was determined self-consistently from a coupled Schrödinger and Poisson equation solver for pseudomorphically and partially relaxed barriers with different alloy compositions. By comparison of theoretical and experimental results, we demonstrate that the formation of two dimensional electron gases in undoped and doped AlGaN/GaN structures rely both on piezoelectric and spontaneous polarization induced effects. In addition, mechanisms reducing the sheet carrier concentrations like nonabrupt interfaces, dislocations, and the possible influence of surface states on the two dimensional electron gases will be discussed briefly.

Recent research results pertaining to InN, GaN and AlN are reviewed, focusing on the different growth techniques of Group III-nitride crystals and epitaxial films, heterostructures and devices. The chemical and thermal stability of epitaxial nitride films is discussed in relation to the problems of deposition processes and the advantages for applications in high-power and high-temperature devices. The development of growth methods like metalorganic chemical vapour deposition and plasma-induced molecular beam epitaxy has resulted in remarkable improvements in the structural, optical and electrical properties. New developments in precursor chemistry, plasma-based nitrogen sources, substrates, the growth of nucleation layers and selective growth are covered. Deposition conditions and methods used to grow alloys for optical bandgap and lattice engineering are introduced. The review is concluded with a description of recent Group III-nitride semiconductor devices such as bright blue and white light-emitting diodes, the first blue-emitting laser, high-power transistors, and a discussion of further applications in surface acoustic wave devices and sensors.

Abstract Field‐assisted sintering technology/Spark plasma sintering is a low voltage, direct current (DC) pulsed current activated, pressure‐assisted sintering, and synthesis technique, which has been widely applied for materials processing in the recent years. After a description of its working principles and historical background, mechanical, thermal, electrical effects in FAST/SPS are presented along with the role of atmosphere. A selection of successful materials development including refractory materials, nanocrystalline functional ceramics, graded, and non‐equilibrium materials is then discussed. Finally, technological aspects (advanced tool concepts, temperature measurement, finite element simulations) are covered.

As an alternative to the standard Kohn-Sham procedure, other exact realizations of density-functional theory (generalized Kohn-Sham methods) are presented. The corresponding generalized Kohn-Sham eigenvalue gaps are shown to incorporate part of the discontinuity ${\mathrm{\ensuremath{\Delta}}}_{\mathrm{xc}}$ of the exchange-correlation potential of standard Kohn-Sham theory. As an example, a generalized Kohn-Sham procedure splitting the exchange contribution to the total energy into a screened, nonlocal and a local density component is considered. This method leads to band gaps far better than those of local-density approximation and to good structural properties for the materials Si, Ge, GaAs, InP, and InSb. \textcopyright{} 1996 The American Physical Society.

Gallium nitride (GaN) is a compound semiconductor that has tremendous potential to facilitate economic growth in a semiconductor industry that is silicon-based and currently faced with diminishing returns of performance versus cost of investment. At a material level, its high electric field strength and electron mobility have already shown tremendous potential for high frequency communications and photonic applications. Advances in growth on commercially viable large area substrates are now at the point where power conversion applications of GaN are at the cusp of commercialisation. The future for building on the work described here in ways driven by specific challenges emerging from entirely new markets and applications is very exciting. This collection of GaN technology developments is therefore not itself a road map but a valuable collection of global state-of-the-art GaN research that will inform the next phase of the technology as market driven requirements evolve. First generation production devices are igniting large new markets and applications that can only be achieved using the advantages of higher speed, low specific resistivity and low saturation switching transistors. Major investments are being made by industrial companies in a wide variety of markets exploring the use of the technology in new circuit topologies, packaging solutions and system architectures that are required to achieve and optimise the system advantages offered by GaN transistors. It is this momentum that will drive priorities for the next stages of device research gathered here.

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Møller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

The macroscopic nonlinear pyroelectric polarization of wurtzite AlxGa1-xN, InxGa1-xN and Al(x)ln(1-x)N ternary compounds (large spontaneous polarization and piezoelectric coupling) dramatically affects the optical and electrical properties of multilayered Al(In)GaN/GaN hetero-, nanostructures and devices, due to the huge built-in electrostatic fields and bound interface charges caused by gradients in polarization at surfaces and heterointerfaces. Models of polarization-induced effects in GaN-based devices so far have assumed that polarization in ternary nitride alloys can be calculated by a linear interpolation between the limiting values of the binary compounds. We present theoretical and experimental evidence that the macroscopic polarization in nitride alloys is a nonlinear function of strain and composition. We have applied these results to interpret experimental data obtained in a number of InGaN/GaN quantum wells (QWs) as well as AlInN/GaN and AlGaN/GaN transistor structures. We find that the discrepancies between experiment and ab initio theory present so far are almost completely eliminated for the AlGaN/GaN-based heterostructures when the nonlinearity of polarization is accounted for. The realization of undoped lattice-matched AlInN/GaN heterostructures further allows us to prove the existence of a gradient in spontaneous polarization by the experimental observation of two-dimensional electron gases (2DEGs). The confinement of 2DEGs in InGaN/GaN QWs in combination with the measured Stark shift of excitonic recombination is used to determine the polarization-induced electric fields in nanostructures. To facilitate inclusion of the predicted nonlinear polarization in future simulations, we give an explicit prescription to calculate polarization-induced electric fields and bound interface charges for arbitrary composition in each of the tertiary III-N alloys. In addition, the theoretical and experimental results presented here allow a detailed comparison of the predicted electric fields and bound interface charges with the measured Stark shift and the sheet carrier concentration of polarization-induced 2DEGs. This comparison provides an insight into the reliability of the calculated nonlinear piezoelectric and spontaneous polarization of group III nitride ternary alloys.
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We report on calculations of intrasubband and intersubband phonon scattering in quantum-confined electron gases based on lattice-matched ${\mathrm{In}}_{\mathit{x}}$${\mathrm{Ga}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$As/InP quantum wells. Dimensionality effects on the emission of acoustic phonons are studied comparing the scattering times of two-, one-, and zero-dimensional electron gases as a function of the lateral confinement. Optical phonon scattering in quantum wells and wires is discussed using a phenomenological broadening of the one-dimensional density of states. The energy relaxation rates of heated electron gases due to phonon emission and absorption have been calculated for lattice temperatures ${\mathit{T}}_{\mathit{l}}$ between 0.3 and 20 K. For a given heating power per electron, the electron temperature ${\mathit{T}}_{\mathit{e}}$ in a quantum wire can be greater or smaller than that in the corresponding quantum well, depending on the electron density ${\mathit{n}}_{\mathit{s}}$, while the energy relaxation in quantum dots with significant quantization energies is always slower than in the corresponding wells and wires.

An aluminum coated tapered optical fiber is rigidly attached to one of the prongs of a high Q piezoelectric tuning fork. The fork is mechanically dithered at its resonance frequency (33 kHz) so that the tip amplitude does not exceed 0.4 nm. A corresponding piezoelectric signal is measured on electrodes appropriately placed on the prongs. As the tip approaches within 20 nm above the sample surface a 0.1 nN drag force acting on the tip causes the signal to reduce. This signal is used to position the optical fiber tip to about 0 to 25 nm above the sample. Shear forces resulting from the tip-sample interaction can be quantitatively deduced.

Turbomole is a highly optimized software package for large‐scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses G aussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time‐dependent) density functional theory ( TDDFT ), second‐order M øller– P lesset theory, and explicitly correlated coupled cluster ( CC ) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral‐direct and Laplace transform methods, resolution‐of‐the‐identity, pair natural orbitals, fast multipole, and low‐order scaling techniques. Apart from energies and structures, a variety of optical, electric, and magnetic properties are accessible from analytical energy derivatives for electronic ground and excited states. Recent additions include post‐ K ohn– S ham calculations within the random phase approximation, periodic calculations, spin–orbit couplings, explicitly correlated CC singles doubles and perturbative triples methods, CC singles doubles excitation energies, and nonadiabatic molecular dynamics simulations using TDDFT . A dedicated graphical user interface and a user support network are also available. This article is categorized under: Software > Quantum Chemistry

Nanocelluloses are natural materials with at least one dimension in the nano-scale. They combine important cellulose properties with the features of nanomaterials and open new horizons for materials science and its applications. The field of nanocellulose materials is subdivided into three domains: biotechnologically produced bacterial nanocellulose hydrogels, mechanically delaminated cellulose nanofibers, and hydrolytically extracted cellulose nanocrystals. This review article describes today's state regarding the production, structural details, physicochemical properties, and innovative applications of these nanocelluloses. Promising technical applications including gels/foams, thickeners/stabilizers as well as reinforcing agents have been proposed and research from last five years indicates new potential for groundbreaking innovations in the areas of cosmetic products, wound dressings, drug carriers, medical implants, tissue engineering, food and composites. The current state of worldwide commercialization and the challenge of reducing nanocellulose production costs are also discussed.

We provide explicit rules to calculate the nonlinear polarization for nitride alloys of arbitrary composition, and hence, the bound sheet charge induced by polarization discontinuity at the interfaces between different alloy and binary (epi)layers. We then present experimental results and simulations of polarization-related quantities in selected nitride-alloy-based heterostructure systems. The agreement of experiment and simulation, also in comparison to previous approaches, strongly suggests that the macroscopic polarization of nitride alloys is indeed nonlinear as a function of composition.

We created nanometer-scale transmembrane channels in lipid bilayers by means of self-assembled DNA-based nanostructures. Scaffolded DNA origami was used to create a stem that penetrated and spanned a lipid membrane, as well as a barrel-shaped cap that adhered to the membrane, in part via 26 cholesterol moieties. In single-channel electrophysiological measurements, we found similarities to the response of natural ion channels, such as conductances on the order of 1 nanosiemens and channel gating. More pronounced gating was seen for mutations in which a single DNA strand of the stem protruded into the channel. Single-molecule translocation experiments show that the synthetic channels can be used to discriminate single DNA molecules.

Abstract This paper describes the use, within p – i – n ‐ and n – i – p ‐type solar cells, of hydrogenated amorphous silicon (a‐Si:H) and hydrogenated microcrystalline silicon (μc‐Si:H) thin films (layers), both deposited at low temperatures (200°C) by plasma‐assisted chemical vapour deposition (PECVD), from a mixture of silane and hydrogen. Optical and electrical properties of the i ‐layers are described. These properties are linked to the microstructure and hence to the i ‐layer deposition rate, that in turn, affects throughput in production. The importance of contact and reflection layers in achieving low electrical and optical losses is explained, particularly for the superstrate case. Especially the required properties for the transparent conductive oxide (TCO) need to be well balanced in order to provide, at the same time, for high electrical conductivity (preferably by high electron mobility), low optical absorption and surface texture (for low optical losses and pronounced light trapping). Single‐junction amorphous and microcrystalline p – i – n ‐type solar cells, as fabricated so far, are compared in their key parameters ( J sc , FF, V oc ) with the [theoretical] limiting values. Tandem and multijunction cells are introduced; the μc‐Si: H/a‐Si: H or [micromorph] tandem solar cell concept is explained in detail, and recent results obtained here are listed and commented. Factors governing the mass‐production of thin‐film silicon modules are determined both by inherent technical reasons, described in detail, and by economic considerations. The cumulative effect of these factors results in distinct efficiency reductions from values of record laboratory cells to statistical averages of production modules. Finally, applications of thin‐film silicon PV modules, especially in building‐integrated PV (BIPV) are shown. In this context, the energy yields of thin‐film silicon modules emerge as a valuable gauge for module performance, and compare very favourably with those of other PV technologies. Copyright © 2004 John Wiley & Sons, Ltd.

We demonstrate that discrete three-dimensional (3D) DNA components can specifically self-assemble in solution on the basis of shape-complementarity and without base pairing. Using this principle, we produced homo- and heteromultimeric objects, including micrometer-scale one- and two-stranded filaments and lattices, as well as reconfigurable devices, including an actuator, a switchable gear, an unfoldable nanobook, and a nanorobot. These multidomain assemblies were stabilized via short-ranged nucleobase stacking bonds that compete against electrostatic repulsion between the components' interfaces. Using imaging by electron microscopy, ensemble and single-molecule fluorescence resonance energy transfer spectroscopy, and electrophoretic mobility analysis, we show that the balance between attractive and repulsive interactions, and thus the conformation of the assemblies, may be finely controlled by global parameters such as cation concentration or temperature and by an allosteric mechanism based on strand-displacement reactions.

Abstract Resistive switching (RS) is an interesting property shown by some materials systems that, especially during the last decade, has gained a lot of interest for the fabrication of electronic devices, with electronic nonvolatile memories being those that have received the most attention. The presence and quality of the RS phenomenon in a materials system can be studied using different prototype cells, performing different experiments, displaying different figures of merit, and developing different computational analyses. Therefore, the real usefulness and impact of the findings presented in each study for the RS technology will be also different. This manuscript describes the most recommendable methodologies for the fabrication, characterization, and simulation of RS devices, as well as the proper methods to display the data obtained. The idea is to help the scientific community to evaluate the real usefulness and impact of an RS study for the development of RS technology.

nextnano is a semiconductor nanodevice simulation tool that has been developed for predicting and understanding a wide range of electronic and optical properties of semiconductor nanostructures. The underlying idea is to provide a robust and generic framework for modeling device applications in the field of nanosized semiconductor heterostructures. The simulator deals with realistic geometries and almost any relevant combination of materials in one, two, and three spatial dimensions. It focuses on an accurate and reliable treatment of quantum mechanical effects and provides a self-consistent solution of the Schrodinger, Poisson, and current equations. Exchange-correlation effects are taken into account in terms of the local density scheme. The electronic structure is represented within the single-band or multiband kldrp envelope function approximation, including strain. The code is not intended to be a ldquoblack boxrdquo tool. It requires a good understanding of quantum mechanics. The input language provides a number of tools that simplify setting up device geometry or running repetitive tasks. In this paper, we present a brief overview of nextnano and present four examples that demonstrate the wide range of possible applications for this software in the fields of solid-state quantum computation, nanoelectronics, and optoelectronics, namely, 1) a realization of a qubit based on coupled quantum wires in a magnetic field, 2) and 3) carrier transport in two different nano-MOSFET devices, and 4) a quantum cascade laser.