Related papers: Resolving the Metastable Si-XIII Structure through…
We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dynamic properties of liquid phase as well as crystal…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
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…
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…
The modern very large-scale integration systems based on silicon semiconductor are facing the unprecedented challenges especially when transistor feature size lowers further, due to the excruciating tunneling effect and thermal management.…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…
Silicon, one of the most abundant elements found on Earth, has been an excellent choice of the semiconductor industry for ages. Despite it's remarkable applications in modern semiconductor-based electronic devices, the potential of cubic…
Over the last two decades, scanning tunnelling microscopy (STM) has become one of the most important ways to investigate the structure of crystal surfaces. STM has helped achieve remarkable successes in surface science such as finding the…
We show that new silicon crystalline phases, observed in the experiment with the laser-induced microexplosions inside silicon crystals (Rapp et al. // Nat. Commun. 6, 7555 (2015)), are all superstructures of a disordered high-symmetry phase…
Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichiometry and expected metallic properties, in contrast to other…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
This paper reports on the systematic electromechanical characterization of a new three-axial force sensor used in dimensional metrology of micro components. The siliconbased sensor system consists of piezoresistive mechanicalstress…
Metastable silicon phases have attracted extensive attention these years, due to their fundamentally distinct photoelectric properties compared to the conventional diamond cubic (I) counterpart. Certain metastable phases, prepared via…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…