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- ItemSingle-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: An in situ temperature-dependence investigation (2.5 ≤ T ≤ 873 K)(Oxford [u.a.] : Wiley-Blackwell, 2021) Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, DanielLarge single crystals of garnet-type Li6La3ZrTaO12 (LLZTO) were grown by the Czochralski method and analysed using neutron diffraction between 2.5 and 873 K in order to fully characterize the Li atom distribution, and possible Li ion mobility in this class of potential candidates for solid-state electrolyte battery material. LLZTO retains its cubic symmetry (space group Ia 3 d) over the complete temperature range. When compared to other sites, the octahedral sites behave as the most rigid unit and show the smallest increase in atomic displacement parameters and bond length. The La and Li sites show similar thermal expansion in their bond lengths with temperature, and the anisotropic and equivalent atomic displacement parameters exhibit a distinctly larger increase at temperatures above 400 K. Detailed inspection of nuclear densities at the Li1 site reveal a small but significant displacement from the 24d position to the typical 96h position, which cannot, however, be resolved from the single-crystal X-ray diffraction data. The site occupation of LiI ions on Li1 and Li2 sites remains constant, so there is no change in site occupation with temperature. © 2021 International Union of Crystallography. All rights reserved.
- ItemGrowth of PdCoO2 films with controlled termination by molecular-beam epitaxy and determination of their electronic structure by angle-resolved photoemission spectroscopy(Melville, NY : AIP Publ., 2022) Song, Qi; Sun, Jiaxin; Parzyck, Christopher T.; Miao, Ludi; Xu, Qing; Hensling, Felix V. E.; Barone, Matthew R.; Hu, Cheng; Kim, Jinkwon; Faeth, Brendan D.; Paik, Hanjong; King, Phil D. C.; Shen, Kyle M.; Schlom, Darrell G.Utilizing the powerful combination of molecular-beam epitaxy (MBE) and angle-resolved photoemission spectroscopy (ARPES), we produce and study the effect of different terminating layers on the electronic structure of the metallic delafossite PdCoO2. Attempts to introduce unpaired electrons and synthesize new antiferromagnetic metals akin to the isostructural compound PdCrO2 have been made by replacing cobalt with iron in PdCoO2 films grown by MBE. Using ARPES, we observe similar bulk bands in these PdCoO2 films with Pd-, CoO2-, and FeO2-termination. Nevertheless, Pd- and CoO2-terminated films show a reduced intensity of surface states. Additionally, we are able to epitaxially stabilize PdFexCo1-xO2 films that show an anomaly in the derivative of the electrical resistance with respect to temperature at 20 K, but do not display pronounced magnetic order.
- ItemCzochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3-Sc2O3-Y2O3(Oxford [u.a.] : Wiley-Blackwell, 2021) Kränkel, Christian; Uvarova, Anastasia; Haurat, Émile; Hülshoff, Lena; Brützam, Mario; Guguschev, Christo; Kalusniaka, Sascha; Klimm, DetlefCubic rare-earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large-size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3-Sc2O3-Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1μm range. © 2021 International Union of Crystallography. All rights reserved.
- ItemAnalysis of catalyst surface wetting: The early stage of epitaxial germanium nanowire growth(Frankfurt, M. : Beilstein-Institut zur Förderung der Chemischen Wissenschaften, 2020) Ernst, Owen C.; Lange, Felix; Uebel, David; Teubner, Thomas; Boeck, TorstenThe dewetting process is crucial for several applications in nanotechnology. Even though not all dewetting phenomena are fully understood yet, especially regarding metallic fluids, it is clear that the formation of nanometre-sized particles, droplets, and clusters as well as their movement are strongly linked to their wetting behaviour. For this reason, the thermodynamic stability of thin metal layers (0.1-100 nm) with respect to their free energy is examined here. The decisive factor for the theoretical considerations is the interfacial energy. In order to achieve a better understanding of the interfacial interactions, three different models for estimating the interfacial energy are presented here: (i) fully theoretical, (ii) empirical, and (iii) semi-empirical models. The formation of nanometre-sized gold particles on silicon and silicon oxide substrates is investigated in detail. In addition, the strengths and weaknesses of the three models are elucidated, the different substrates used are compared, and the possibility to further process the obtained particles as nanocatalysts is verified. The importance of a persistent thin communication wetting layer between the particles and its effects on particle size and number is also clarified here. In particular, the intrinsic reduction of the Laplace pressure of the system due to material re-evaporation and Ostwald ripening describes the theoretically predicted and experimentally obtained results. Thus, dewetting phenomena of thin metal layers can be used to manufacture nanostructured devices. From this point of view, the application of gold droplets as catalysts to grow germanium nanowires on different substrates is described. © 2020 Ernst et al.
- ItemRevealing all states of dewetting of a thin gold layer on a silicon surface by nanosecond laser conditioning(Amsterdam : Elsevier, 2021) Ernst, Owen C.; Uebel, David; Kayser, Stefan; Lange, Felix; Teubner, Thomas; Boeck, TorstenDewetting is a ubiquitous phenomenon which can be applied to the laser synthesis of nanoparticles. A classical spinodal dewetting process takes place in four successive states, which differ from each other in their morphology. In this study all states are revealed by interaction of pulsed nanosecond UV laser light with thin gold layers with thicknesses between 1 nm and 10 nm on (100) silicon wafers. The specific morphologies of the dewetting states are discussed with particular emphasis on the state boundaries. The main parameter determining which state is formed is not the duration for which the gold remains liquid, but rather the input energy provided by the laser. This shows that each state transition has a separate measurable activation energy. The temperature during the nanosecond pulses and the duration during which the gold remains liquid was determined by simulation using the COMSOL Multiphysics® software package. Using these calculations, an accurate local temperature profile and its development over time was simulated. An analytical study of the morphologies and formed structures was performed using Minkowski measures. With aid of this tool, the laser induced structures were compared with thermally annealed samples, with perfectly ordered structures and with perfectly random structures. The results show that both, structures of the laser induced and the annealed samples, strongly resemble the perfectly ordered structures. This reveals a close relationship between these structures and suggests that the phenomenon under investigation is indeed a spinodal dewetting generated by an internal material wave function. The purposeful generation of these structures and the elucidation of the underlying mechanism of dewetting by short pulse lasers may assist the realisation of various technical elements such as nanowires in science and industry. © 2020
- ItemThe Electronic Conductivity of Single Crystalline Ga-Stabilized Cubic Li7La3Zr2O12: A Technologically Relevant Parameter for All-Solid-State Batteries(Weinheim : Wiley-VCH, 2020) Philipp, Martin; Gadermaier, Bernhard; Posch, Patrick; Hanzu, Ilie; Ganschow, Steffen; Meven, Martin; Rettenwander, Daniel; Redhammer, Günther J.; Wilkening, H. Martin R.The next-generation of all-solid-state lithium batteries need ceramic electrolytes with very high ionic conductivities. At the same time a negligible electronic conductivity σeon is required to eliminate self-discharge in such systems. A non-negligible electronic conductivity may also promote the unintentional formation of Li dendrites, being currently one of the key issues hindering the development of long-lasting all-solid-state batteries. This interplay is suggested recently for garnet-type Li7La3Zr2O12 (LLZO). It is, however, well known that the overall macroscopic electronic conductivity may be governed by a range of extrinsic factors such as impurities, chemical inhomogeneities, grain boundaries, morphology, and size effects. Here, advantage of Czochralski-grown single crystals, which offer the unique opportunity to evaluate intrinsic properties of a chemically homogeneous matrix, is taken to measure the electronic conductivity σeon. Via long-time, high-precision potentiostatic polarization experiments an upper limit of σeon in the order of 5 × 10−10 S cm−1 (293 K) is estimated. This value is by six orders of magnitude lower than the corresponding total conductivity σtotal = 10−3 S cm−1 of Ga-LLZO. Thus, it is concluded that the high values of σeon recently reported for similar systems do not necessarily mirror intragrain bulk properties of chemically homogenous systems but may originate from chemically inhomogeneous interfacial areas. © 2020 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
- ItemHigh-temperature annealing of AlN films grown on 4H-SiC(New York, NY : American Inst. of Physics, 2020) Brunner, F.; Cancellara, L.; Hagedorn, S.; Albrecht, M.; Weyers, M.The effect of high-temperature annealing (HTA) at 1700 °C on AlN films grown on 4H-SiC substrates by metalorganic vapor phase epitaxy has been studied. It is shown that the structural quality of the AlN layers improves significantly after HTA similar to what has been demonstrated for AlN grown on sapphire. Dislocation densities reduce by one order of magnitude resulting in 8 × 108 cm-2 for a-type and 1 × 108 cm-2 for c-type dislocations. The high-temperature treatment removes pits from the surface by dissolving nanotubes and dislocations in the material. XRD measurements prove that the residual strain in AlN/4H-SiC is further relaxed after annealing. AlN films grown at higher temperature resulting in a lower as-grown defect density show only a marginal reduction in dislocation density after annealing. Secondary ion mass spectrometry investigation of impurity concentrations reveals an increase of Si after HTA probably due to in-diffusion from the SiC substrate. However, C concentration reduces considerably with HTA that points to an efficient carbon removal process (i.e., CO formation). © 2020 Author(s).
- ItemCharge carrier density, mobility, and Seebeck coefficient of melt-grown bulk ZnGa2O4 single crystals(New York, NY : American Inst. of Physics, 2020) Boy, Johannes; Handwerg, Martin; Mitdank, Rüdiger; Galazka, Zbigniew; Fischer, Saskia F.The temperature dependence of the charge carrier density, mobility, and Seebeck coefficient of melt-grown, bulk ZnGa2O4 single crystals was measured between 10 K and 310 K. The electrical conductivity at room temperature is about σ = 286 S/cm due to a high electron concentration of n = 3.26 × 1019 cm−3 caused by unintentional doping. The mobility at room temperature is μ = 55 cm2/V s, whereas the scattering on ionized impurities limits the mobility to μ = 62 cm2/Vs for temperatures lower than 180 K. The Seebeck coefficient relative to aluminum at room temperature is SZnGa2O4−Al = (−125 ± 2) μV/K and shows a temperature dependence as expected for degenerate semiconductors. At low temperatures, around 60 K, we observed the maximum Seebeck coefficient due to the phonon drag effect. © 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
- ItemSmart Design of Cz-Ge Crystal Growth Furnace and Process(Basel : MDPI, 2022) Dropka, Natasha; Tang, Xia; Chappa, Gagan Kumar; Holena, MartinThe aim of this study was to evaluate the potential of the machine learning technique of decision trees to understand the relationships among furnace design, process parameters, crystal quality, and yield in the case of the Czochralski growth of germanium. The ultimate goal was to provide the range of optimal values of 13 input parameters and the ranking of their importance in relation to their impact on three output parameters relevant to process economy and crystal quality. Training data were provided by CFD modelling. The variety of data was ensured by the Design of Experiments method. The results showed that the process parameters, particularly the pulling rate, had a substantially greater impact on the crystal quality and yield than the design parameters of the furnace hot zone. Of the latter, only the crucible size, the axial position of the side heater, and the material properties of the radiation shield were relevant.
- ItemNumerical Modeling of Heat Transfer and Thermal Stress at the Czochralski Growth of Neodymium Scandate Single Crystals(Weinheim : Wiley-VCH, 2021) Böttcher, Klaus; Miller, Wolfram; Ganschow, SteffenThe Czochralski growth of NdScO3 single crystals along the [110]-direction is numerically analyzed with the focus on the influence of the optical thickness on the shape of the crystal–melt interface and on the generation of thermal stresses. Due to lack of data, the optical thickness (i.e., the absorption coefficient) is varied over the entire interval between optically thin and thick. While the thermal calculation in the entire furnace is treated as axisymmetric, the stress calculation of the crystal is done three-dimensionally in order to meet the spatial anisotropy of thermal expansion and elastic coefficients. The numerically obtained values of the deflection of the crystal/melt interface meet the experimental ones for absorption coefficients in the range between 40 and 200 m−1. The maximum values of the von Mises stress appear for the case of absorption coefficient between 20 and 40 m−1. Applying absorption coefficients in the range between 3 and 100 m−1 leads to local peaks of high temperature in the shoulder region and the tail region near the end of the cylindrical part.