相关论文: A fourfold coordinated point defect in silicon

The stress-mediated diffusion of nonequilibrium point defects from the surface to the bulk of the semiconductor is investigated by computer simulation. It is supposed that point defects are generated in the surface region by ion…

Future hadron collider experiments will require sensing materials that withstand stronger radiation fields. Therefore, either a frequent replacement of detectors, a significant increase in radiation hardness of Silicon, or a shift to…

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable…

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…

Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…

At advanced process nodes, lithography weakpoints can exist in physical layouts of integrated circuit designs even if the layouts pass design rule checking (DRC). Existence of lithography weakpoints in a physical layout can cause…

The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…

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…

In this contribution, the production of defects in radiation fields and their evolution toward equilibrium in silicon for detector uses has been modelled. In the quantitative model developed, the generation rate of primary defects is…

The structures, point defects and impacts of fission products for U3Si (\b{eta}-U3Si and {\gamma}-U3Si) and USi2 ({\alpha}-USi2 and \b{eta}-USi2) are studied by first-principles calculations. The lattice parameters of U3Si and USi2 are…

The composition and properties of interstellar silicate dust are not well understood. In X-rays, interstellar dust can be studied in detail by making use of the fine structure features in the Si K-edge. The features in the Si K-edge offer a…

Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

Silicon Carbide (SiC) has several advantageous properties compared to Silicon (Si) that make it an appealing detector material, such as a larger charge carrier saturation velocity, bandgap, and thermal conductivity. While the current…

Spin-to-photon interfaces from defects in silicon hold great promise towards realizing quantum repeaters with the combination of advanced semiconductor and photonics technologies. Recently, controlled creation and erasure of simple carbon…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

It is shown that the elastic energy far from a point defect in an isotropic solid is mainly shear elastic energy. The calculation, which is based on a standard dipole expansion, shows that no matter how large or small the bulk modulus is…

We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…

The recent discovery of metadislocations in some periodic complex metallic alloys and of their 'phason' defects has given a new impetus to the study of QC approximant defects. In this paper we emphasize: 1- that approximants differ from a…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…