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Despite tremendous progress in the research on self-assembled nanotechnological building blocks such as macromolecules, nanowires, and two-dimensional materials, synthetic self-assembly methods bridging nanoscopic to macroscopic dimensions…
The extensive applications of cubic silicon in flexible transistors and infrared detectors are much hindered by its intrinsic properties. Metastable silicon phases, such as Si-III, IV and XII prepared using extreme pressure method, provide…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
This study presents a mathematical model of the spatial and rotational motion of a nanodiamond in an inverted harmonic potential to create a macroscopic quantum spatial superposition. The model is based on the Stern-Gerlach Interferometer…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Dielectric metasurfaces supporting quasi-bound states in the continuum (qBICs) enable high field enhancement with narrow-linewidth resonances in the visible and near-infrared ranges. The resonance emerges when distorting the meta-atom's…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
The combination of large thickness ($>3$ $\mu$m), large--area uniformity (75 mm diameter), high growth rate (up to 0.4 $\mu$m/min) in assemblies of complex--shaped nanowires on lithographically defined patterns has been achieved for the…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
We present a comprehensive study on the formation of micrometer-sized, textured hexagonal diamond silicon (hd-Si) crystals via nanoindentation followed by annealing. Utilizing advanced characterization techniques such as polarized Raman…
The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…
Hybrid silicon nanowires with an integrated light-emitting segment can significantly advance nanoelectronics and nanophotonics. They would combine transport and optical characteristics in a nanoscale device, which can operate in the…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…