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This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
Atomically thin boron nitride (BN) nanosheets are important two-dimensional nanomaterials with many unique properties distinct from those of graphene, but the investigation of their mechanical properties still greatly lacks. Here we report…
As alternatives to conventional metals, new plasmonic materials offer many advantages in the rapidly growing fields of plasmonics and metamaterials. These advantages include low intrinsic loss, semiconductor-based design, compatibility with…
The formation of hydrides by gas-phase reactions between H2 and a heavy element atom is a very selective process. Reactions with ground-state neutral carbon, oxygen, nitrogen, and sulfur atoms are very endoergic and have high energy…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Laser nitriding represents a versatile approach for tailoring the surface properties of metals. Up to now, its effect on the superconducting response of niobium nitrides remains largely unexplored. In this work, the nitriding process of…
Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…
Mechanical transfer of high performing thin film devices onto arbitrary substrates represents an exciting opportunity to improve device performance, explore non-traditional manufacturing approaches, and paves the way for soft, conformal,…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
The kagome metal FeSn, consists of alternating layers of kagome-lattice Fe3Sn and honeycomb Sn2, and exhibits great potential for applications in future low energy electronics and spintronics because of an ideal combination of novel…
The interaction of atomic hydrogen with a single layer of hexagonal boron nitride on rhodium leads to a removal of the h-BN surface corrugation. The process is reversible as the hydrogen may be expelled by annealing to about 500 K whereupon…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
Hafnium orthosilicate (HfSiO4: hafnon) has been proposed as an environmental barrier coating (EBC) material to protect silicon coated, silicon-based ceramic materials at high temperatures and as a candidate dielectric material in…
Hydrogen, a simple and magic element, has attracted increasing attention for its effective incorporation within solids and powerful manipulation of electronic states. Here, we show that hydrogenation tackles common problems in…
This study explores the world of across-layer sliding ferroelectricity in multilayer hexagonal boron nitride (hBN) and gallium nitride (hGaN), aiming to control out-of-plane polarization. By investigating the effects of sliding single or…
Various mechanisms have been proposed for hydrogen embrittlement, but the causation of hydrogen-induced material degradation has remained unclear. This work shows hydrogen embrittlement due to phase instability (decomposition). In-situ…
The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
Hyperbolic superlattices are used for sub-wavelength focusing, cloaking, and optical thermal management. Typically, these superlattices are constructed of layers of noble metals and insulators. Despite these systems displaying excellent…
Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…