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Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
Shallow nitrogen-vacancy (NV) center in diamond is promising in quantum sensing applications however its sensitivity has been limited by surface terminators and defects. There is an immediate quest to find suitable diamond surfaces for NV…
The interfacial band configuration of the high-k dielectric Al$_2$O$_3$ deposited at 120{\deg}C by atomic layer deposition (ALD) on boron- and phosphorus-doped hydrogen-terminated (111) diamond was investigated. Performing X-ray…
Using first-principles density functional theory calculations in combination with the climbing-image nudged elastic band method, we investigated the adsorption, desorption, and diffusion of atomic chlorine and molecular chlorine on the Al…
Manipulating materials with atomic-scale precision is essential for the development of next-generation material design toolbox. Tremendous efforts have been made to advance the compositional, structural, and spatial accuracy of material…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface…
High-performance p-type oxide thin film transistors (TFTs) have great potential for many semiconductor applications. However, these devices typically suffer from low hole mobility and high off-state currents. We fabricated p-type TFTs with…
Area-selective atomic layer deposition is a key technology for modern microelectronics as it eliminates alignment errors inherent to conventional approaches by enabling material deposition only in specific areas. Typically, the selectivity…
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV$^-$) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the…
Over the past thirty years, it has been consistently observed that surface engineering of colloidal nanocrystals (NC) is key to their performance parameters. In the case of lead chalcogenide NCs, for example, replacing thiols with halide…
A summary of photo- and electrochemical surface modifications applied on single-crystalline chemical vapor deposition (CVD) diamond films is given. The covalently bonded formation of amine- and phenyl-linker molecule layers are…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Atomic layer deposition (ALD) provides a promising approach for deposition of ultrathin low-defect-density tunnel barriers, and it has been implemented in a high-vacuum magnetron sputtering system for in situ deposition of ALD-Al2O3 tunnel…
Nuclear magnetic resonance (NMR) imaging with shallow nitrogen-vacancy (NV) centers in diamond offers an exciting route toward sensitive and localized chemical characterization at the nanoscale. Remarkable progress has been made to combat…
Among the large number of promising two-dimensional (2D) atomic layer crystals, true metallic layers are rare. Through combined theoretical and experimental approaches, we report on the stability and successful exfoliation of atomically…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
We study the influence of the liquid-vapor surface on the crystallization kinetics of supercooled metal alloys. While a good glass former, $\rm{Cu}_{50}\rm{Zr}_{50}$, shows no evidence of surface enhancement of crystallization,…
We present atomic scale images of a V_2O_3 (0001)-surface, which show that the surface is susceptible to reconstruction by dimerization of vanadium ions. The atomic order of the surface depends sensitively on the surface preparation.…