Related papers: A fourfold coordinated point defect in silicon
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…
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…
It has been a widely growing interest in using silicon carbide (SiC)in high-power electronic devices. Yet, SiC wafers may contain killer defects that could reduce fabrication yield and make the device fall into unexpected failures. To…
In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral carbon-oxygen interstitial pair (CiOi) defect in silicon. We…
Silicon carbide (SiC)-based defects are promising for quantum communications, quantum information processing, and for the next generation of quantum sensors, as they feature long coherence times, frequencies near the telecom, and optical…
Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in…
Silicon carbide with optically and magnetically active point defects offers unique opportunities for quantum technology applications. Since interaction with these defects commonly happens through optical excitation and de-excitation, a…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation, characteristic to high energy physics experiments, is investigated in the frame of the quantitative…
Defects are believed to play a fundamental role in the supersolid state of 4He. We report on studies by exact Quantum Monte Carlo (QMC) simulations at zero temperature of the properties of solid 4He in presence of many vacancies, up to 30…
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…
Certain intrinsic point defects in silicon carbide are promising quantum systems with efficient spin-photon interface. Despite carbon vacancy in silicon carbide is an elementary and relatively abundant intrinsic defect, no optical signal…
Several systems in the solid state have been suggested as promising candidates for spin-based quantum information processing. In spite of significant progress during the last decade, there is a search for new systems with higher potential…
Silicon detectors in particle physics experiments at the new accelerators or in space missions for physics goals will be exposed to extreme radiation conditions. The principal obstacles to long-term operation in these environments are the…
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor technology. Its low room-temperature mobility of about 100…