Udo Schwingenschlögl

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Fully relativistic first-principles calculations based on density functional theory are performed to study the spin-orbit-induced spin splitting in monolayer systems of the transition-metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. All these systems are identified as direct-band-gap semiconductors. Giant spin splittings of 148–456 meV result from missing(More)
Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first time, thanks to the superior properties of graphene, including the monolayer thickness, chemical inertness,(More)
Here, we report the fabrication of nanoscale (15 nm) fully transparent p-type SnO thin film transistors (TFT) at temperatures as low as 180 °C with record device performance. Specifically, by carefully controlling the process conditions, we have developed SnO thin films with a Hall mobility of 18.71 cm(2) V(-1) s(-1) and fabricated TFT devices with a linear(More)
Functionalized graphene has been extensively studied with the aim of tailoring properties for gas sensors, superconductors, supercapacitors, nanoelectronics, and spintronics. A bottleneck is the capability to control the carrier type and density by doping. We demonstrate that a two-step process is an efficient way to dope graphene: create vacancies by(More)
Efficient water splitting requires highly active, earth-abundant, and robust catalysts. Monometallic phosphides such as Ni2P have been shown to be active toward water splitting. Our theoretical analysis has suggested that their performance can be further enhanced by substitution with extrinsic metals, though very little work has been conducted in this area.(More)
Interaction between single noble metal atoms and graphene edges has been investigated via aberration-corrected and monochromated transmission electron microscopy. A collective motion of the Au atom and the nearby carbon atoms is observed in transition between energy-favorable configurations. Most trapping and detrapping processes are assisted by the(More)
Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in(More)
The electronic properties of silicene are distinct from both the conventional two dimensional electron gas and the famous graphene due to strong spin orbit interaction and the buckled structure. Silicene has the potential to overcome limitations encountered for graphene, in particular the zero band gap and weak spin orbit interaction. We demonstrate a(More)
In the present work, taking advantage of aberration-corrected scanning transmission electron microscopy, we show that the dynamic lithiation process of anode materials can be revealed in an unprecedented resolution. Atomically resolved imaging of the lithiation process in SnO2 nanowires illustrated that the movement, reaction, and generation of b =(More)
By fully relativistic first principles calculations, we predict that appropriate strain engineering of layered GaX (X=S, Se) leads to a new class of three-dimensional topological insulators with an excitation gap of up to 135 meV. Our results provide a new perspective on the formation of three-dimensional topological insulators. Band inversion can be(More)