Udo Schwingenschlögl

Doping Monolayer Graphene with Single Atom Substitutions

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 high-energy atom/ion bombardment and fill these vacancies with desired dopants. Different elements (Pt, Co, and In) have been successfully doped in the single-atom form. The high binding energy of the metal-vacancy complex ensures its stability and is consistent with in situ observation by an aberration-corrected and monochromated transmission electron microscope.

Record Mobility in Transparent p-Type Tin Monoxide Films and Devices by Phase Engineering

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 field-effect mobility of 6.75 cm(2) V(-1) s(-1) and 5.87 cm(2) V(-1) s(-1) on transparent rigid and translucent flexible substrates, respectively. These values of mobility are the highest reported to date for any p-type oxide processed at this low temperature. We further demonstrate that this high mobility is realized by careful phase engineering. Specifically, we show that phase-pure SnO is not necessarily the highest mobility phase; instead, well-controlled amounts of residual metallic tin are shown to substantially increase the hole mobility. A detailed phase stability map for physical vapor deposition of nanoscale SnO is constructed for the first time for this p-type oxide.

Atomic-scale observation of lithiation reaction front in nanoscale SnO2 materials.

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 = [1[overline]1[overline]1] mixed dislocations leading the lithiated stripes effectively facilitated lithium-ion insertion into the crystalline interior. The geometric phase analysis and density functional theory simulations indicated that lithium ions initial preference to diffuse along the [001] direction in the {200} planes of SnO2 nanowires introduced the lattice expansion and such dislocation behaviors. At the later stages of lithiation, the Li-induced amorphization of rutile SnO2 and the formation of crystalline Sn and LixSn particles in the Li2O matrix were observed.

Hole doped Dirac states in silicene by biaxial tensile strain

The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to 5% strain the Dirac cone remains essentially at the Fermi level, while higher strain induces hole doped Dirac states because of weakened Si–Si bonds. We demonstrate that the silicene lattice is stable up to 17% strain. It is noted that the buckling first decreases with the strain (up to 10%) and then increases again, which is accompanied by a band gap variation. We also calculate the Gruneisen parameter and demonstrate a strain dependence similar to that of graphene.

Strain engineering of WS2, WSe2, and WTe2

We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2.

Quasi free-standing silicene in a superlattice with hexagonal boron nitride

We study a superlattice of silicene and hexagonal boron nitride by first principles calculations and demonstrate that the interaction between the layers of the superlattice is very small. As a consequence, quasi free-standing silicene is realized in this superlattice. In particular, the Dirac cone of silicene is preserved. Due to the wide band gap of hexagonal boron nitride, the superlattice realizes the characteristic physical phenomena of free-standing silicene. In particular, we address by model calculations the combined effect of the intrinsic spin-orbit coupling and an external electric field, which induces a transition from a semimetal to a topological insulator and further to a band insulator.

Valley polarized quantum Hall effect and topological insulator phase transitions in silicene

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 valley polarized quantum Hall effect and topological insulator phase transitions. We use the Kubo formalism to discuss the Hall conductivity and address the longitudinal conductivity for elastic impurity scattering in the first Born approximation. We show that the combination of an electric field with intrinsic spin orbit interaction leads to quantum phase transitions at the charge neutrality point, providing a tool to experimentally tune the topological state. Silicene constitutes a model system for exploring the spin and valley physics not accessible in graphene due to the small spin orbit interaction.

Strain-induced changes to the electronic structure of germanium

Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications.

Diffusion of E centers in germanium predicted using GGA+U approach

Density functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy, E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusion activation energies.

Quantum spin/valley Hall effect and topological insulator phase transitions in silicene

We present a theoretical realization of quantum spin and quantum valley Hall effects in silicene. We show that combination of an electric field and intrinsic spin-orbit interaction leads to quantum phase transitions at the charge neutrality point. This phase transition from a two dimensional topological insulator to a trivial insulating state is accompanied by a quenching of the quantum spin Hall effect and the onset of a quantum valley Hall effect, providing a tool to experimentally tune the topological state of silicene. In contrast to graphene and other conventional topological insulators, the proposed effects in silicene are accessible to experiments.