Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the electrostatic environment, which are currently not well understood. Here, we pursue to fill in this gap and address the role of band bending and superconductorsemiconductor hybridization in such devices by analyzing a gated single Al-InAs interface using a self-consistent Schrödinger-Poisson approach. Our numerical analysis shows that the band bending leads to an interface quantum well, which localizes the charge in the system near the superconductorsemiconductor interface. We investigate the hybrid band structure and analyze its response to varying the gate voltage and thickness of the Al layer. This is done by studying the hybridization degrees of the individual subbands, which determine the induced pairing and effective g-factors. The numerical results are backed by approximate analytical expressions which further clarify key aspects of the band structure. We find that one can obtain states with strong superconductor-semiconductor hybridization at the Fermi energy, but this requires a fine balance of parameters, with the most important constraint being on the width of the Al layer. In fact, in the regime of interest, we find an almost periodic dependence of the hybridization degree on the Al width, with a period roughly equal to the thickness of an Al monolayer. This implies that disorder and shape irregularities, present in realistic devices, may play an important role for averaging out this sensitivity and, thus, may be necessary for stabilizing the topological phase.

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One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 Å, which we hypothesize can display distinctive properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.

The structure of the water/Pt(111) interface has been a subject of debate over the past decades. Here, we report the results of a room temperature molecular dynamics study based on neural network potentials, which allow us to access long time scale simulations while retaining ab initio accuracy. We find that the water/Pt(111) interface is characterized by a double layer composed of a primary, strongly bound adsorption layer with a coverage of ∼ 0.15ML, which is coupled to a secondary, weakly bound adsorption layer with a coverage of ∼ 0.58ML. By studying the order of the primary adsorption layer we find that there is an effective repulsion between the adsorbed water molecules, which gives rise to a dynamically-changing, semi-ordered interfacial structure, where the water molecules in the primary adsorption layer are distributed homogeneously across the interface forming frequent hydrogen bonds to water molecules in the secondary adsorption layer. We furthermore show that these conclusions are beyond the time scales accessible to ab initio molecular dynamics.

The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics...