Related papers: A fourfold coordinated point defect in silicon
The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…
Defect engineering is foundational to classical electronic device development and for emerging quantum devices. Here, we report on defect engineering of silicon single crystals with ion pulses from a laser accelerator with ion flux levels…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Optically addressable spin defects in silicon carbide (SiC) are an emerging platform for quantum information processing. Lending themselves to modern semiconductor nanofabrication, they promise scalable high-efficiency spin-photon…
We study various aspects of half-BPS surface defect operators in $\mathcal{N}=4$ SYM. For defects on generic points on the moduli space we use superconformal symmetry to fix the form of one-point and two-point functions of half-BPS…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…
Defects in silicon carbide have been explored as promising spin systems in quantum technologies. However, for practical quantum metrology and quantum communication, it is critical to achieve the on-demand shallow spin-defect generation. In…
A seemingly anomalous enhancement of electron mobility in strained silicon inversion layers at high sheet densities has exposed a conspicuous gap between device physics theory and experiment in recent years. We show that the root of this…
In this contribution, the correlation between fundamental interaction processes induced by radiation in silicon and observable effects which limit the use of silicon detectors in high energy physics experiments is investigated in the frame…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction…
Silicon carbide (SiC) hosts many interesting defects that can potentially serve as qubits for a range of advanced quantum technologies. Some of them have very interesting properties, making them potentially useful, e.g. as interfaces…
The problem of the low-energy highly-anharmonic quantum dynamics of isolated impurities in solids is addressed by using path-integral Monte Carlo simulations. Interstitial oxygen in silicon is studied as a prototypical example showing such…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
Paramagnetic point defects in solids may exhibit a rich set of interesting and not yet fully resolved physics. In particular, character of wavefunctions and electron-phonon coupling in these defects may highly influence their interaction…
In the present Ph.D. Thesis we report an experimental investigation on the effects of gamma- and beta-ray irradiation and of subsequent thermal treatment on many types of a-SiO2 materials, differing in the production methods, OH- and…