Related papers: Structural Modulation and BC8 Enrichment of Silico…
Bragg coherent diffraction imaging (BCDI) is a unique and powerful method for tracking three-dimensional strain fields non-destructively. While BCDI has been successfully applied to many scientific research fields and receives high demands,…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
While Si clathrates have been explored as promising direct bandgap semiconductors, their practical optoelectronic performance has been limited by high doping levels and structural defects. Hydrogen has long been used to improve the…
A combinatorial thin-film synthesis approach combined with a high throughput analysis methodology was successfully applied to synthesize TiN/Ni coatings with optimum mechanical properties. The synthesis approach consists of the deposition…
Restructuring of electronic spectrum in a buckled silicene monolayer under some applied voltage between its two sublattices and in presence of certain impurity atoms is considered. A special attention is given to formation of localized…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
One of the most promising acceptor precursors for atomic-precision $\delta$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been…
On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic…
Self-assembly via nanoscale phase-separation offers an elegant route to fabricate nanocomposites with physical properties unattainable in single-component systems. One important class of nanocomposites are optical metamaterials which…
There is growing interest in bismuth-doped silicon (Si:Bi) as an alternative to the well-studied proposals for silicon based quantum information processing (QIP) using phosphorus-doped silicon (Si:P). We focus here on the implications of…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
Topological insulators embody a new state of matter characterized entirely by the topological invariants of the bulk electronic structure rather than any form of spontaneously broken symmetry. Unlike the 2D quantum Hall or quantum…
Semiconductor fabrication is a mainstay of modern civilization, enabling the myriad applications and technologies that underpin everyday life. However, while sub-10 nanometer devices are already entering the mainstream, the end of the…
Semiconductivity and superconductivity are remarkable quantum phenomena that have immense impact on science and technology, and materials that can be tuned, usually by pressure or doping, to host both types of quantum states are of great…
The discoveries of superconductivity in heavily boron-doped diamond (C:B) in 2004 and silicon (Si:B) in 2006 renew the interest in the superconducting state of semiconductors. Charge-carrier doping of wide-gap semiconductors leads to a…