We study the role of electronic structure (band gaps) and long-range van der Waals (vdW) interactions on the stability and mobility of point defects in silicon and heavier semiconductors. Density functional theory calculations with hybrid functionals that contain part of the Hartree-Fock exchange energy are essential to achieve a reasonable description of defect electronic levels, leading to ac...

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas...

We study the influence of von Karman nonlinearity, van der Waals force, and a athermal stresses on pull-in instability and small vibrations of electrostatically actuated mi-croplates. We use the Galerkin method to develop a tractable reduced-order model for elec-trostatically actuated clamped rectangular microplates in the presence of van der Waals forcesand thermal stresses. More specifically,...

A mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der Waals mixing rule at low densities. The effectiveness of the mixing rule for the size and energy parameters of lennard-Jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. The results of calculation are compared with the molecular dy...

In flexible 2D-devices, strain transfer between different van-der Waals stacked layers is expected to play an important role in determining their optoelectronic performances and mechanical stability. Using a 2D non-linear shear-lag model, we demonstrate that only 1-2% strain can be transferred between adjacent layers of different 2d-materials, depending on the strength of the interlayer vdW int...

There is an empirical rule that the thermal stability of a protein is related to the packing efficiency or core volume of the folded state and the protein tends to exhibit higher stability as the backbone and side chains are more closely packed. Previously, the wild type and its nine mutants of staphylococcal nuclease were compared by examining their folded structures. The results obtained were...

Abstract 2D van der Waals (vdW) magnets have opened intriguing prospects for next‐generation spintronic nanodevices. Machine learning techniques and density functional theory calculations enable the discovery of vdW to be accelerated; however, current computational frameworks based on these state‐of‐the‐art approaches cannot offer probability analysis whether a magnet can experimentally demonst...

In atom optics a material structure is commonly regarded as an amplitude mask for atom waves. However, atomic diffraction patterns formed using material gratings indicate that material structures also operate as phase masks. In this study a well collimated beam of sodium atoms is used to illuminate a silicon nitride grating with a period of 100 nm. During passage through the grating slots atoms...

Abstract Despite the van der Waals (vdW) surfaces are usually chemically inert, un‐destructive, scalable, and reversible redox reactions introduced on vdW of 2D anisotropic semiconductors ReX 2 (X = S or Se) facilitated by simple photochemistry. Ultraviolet (UV) light (with humid) laser exposure can reversibly oxidize reduce rhenium disulfide (ReS ) diselenide (ReSe ), respectively, yielding a ...

Van der Waals (vdW) thio- and seleno-phosphates have recently gained considerable attention for the use as “active” dielectrics in two-dimensional/quasi-two-dimensional electronic devices. Bulk ionic conductivity these materials has been identified a key factor control of their properties. However, direct evidence specific ion species’ migration at nanoscale, particularly under electric fields,...