Related papers: A fourfold coordinated point defect in silicon
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
We formulate a model for a point defect embedded in a homogeneous multilattice crystal with an empirical interatomic potential interaction. Under a natural, phonon stability assumption we quantify the decay of the long-range elastic fields…
Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…
Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to…
We suggest that the commonly-accepted core structure of the 90-degree partial dislocation in Si may not be correct, and propose instead a period-doubled structure. We present LDA, tight-binding, and classical Keating-model calculations, all…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-energy surface of the centers, and a calculation of their…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
The unique quantum properties of the nitrogen-vacancy (NV) center in diamond have motivated efforts to find defects with similar properties in silicon carbide (SiC), which can extend the functionality of such systems not available to the…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
We consider in the article the influence of the irradiation and the internal sinks of the point defects on the rate of the flattening of the surface structure in solids. The irradiation produces only the additional external sources of point…
We demonstrate single spin spectroscopy of a fluorescent tumbling defect in silicon called the G center, behaving as a pseudo-molecule randomly reorienting itself in the crystalline matrix. Using high-resolution spin spectroscopy, we reveal…
4H Silicon Carbide (4H-SiC) combines many attractive properties such as a high carrier mobility, a wide bandgap, and a high thermal conductivity, making it an ideal candidate for high-power electronic devices. However, a primary challenge…
Optically-addressable solid-state spin defects are promising candidates for storing and manipulating quantum information using their long coherence ground state manifold; individual defects can be entangled using photon-photon interactions,…
Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a signifcant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
4H-silicon carbide is a promising platform for solid-state quantum technology due to its commercial availability as a wide bandgap semiconductor and ability to host numerous spin-active color centers. Integrating color centers into…