Related papers: First-Principles Exploration of Defect-Pairs in Ga…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
We demonstrate fully three-dimensional and patterned localization of nitrogen-vacancy (NV) centers in diamond with coherence times in excess of 1 ms. Nitrogen {\delta}-doping during CVD diamond growth vertically confines nitrogen to 4 nm…
Defects in graphene are both a boon and a bane for applications - they can induce uncontrollable effects but can also provide novel ways to manipulate the properties of pristine graphene. Nanoporous Graphene, which contains nanoscopic…
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…
Hybrid functional calculations are presented for defects in LiGaO$_2$ with the fraction of non-local exchange adjusted to reproduce the recently reported exciton gap of 6.0 eV. We study how the defect transition levels of the main native…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
Thanks to its high refractive index contrast, band gap and polarization mismatch compared to GaN, In0.17Al0.83N layers lattice-matched to GaN are an attractive solution for applications such as distributed Bragg reflectors, ultraviolet…
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the role of periodically arranged single vacancy defects in…
An influence of Mg and Si dopants on the formation energies and the concentration of point defects in yttrium aluminum garnet (YAG) is studied using the density functional approach. The formation energies of Mg and Si substitutional and…
Defect centers in insulators play a critical role in creating important functionalities in materials: prototype qubits, single-photon sources, magnetic field probes, and pressure sensors. These functionalities are highly dependent on their…
Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties…
Hexagonal boron nitride (hBN) hosts luminescent defects possessing spin qualities compatible with quantum sensing protocols at room temperature. Vacancies, in particular, are readily obtained via exposure to high-energy ion beams. While the…
To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory…
Electron irradiation and annealing treatments are a method of colour centre/defect creation in diamond. The depth profile of defects created by low energy 200 keV electrons in single crystal high purity (type II) electronic grade diamond…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
Knowledge of the nitrogen-vacancy center formation kinetics in diamond is critical to engineering sensors and quantum information devices based on this defect. Here we utilize the longitudinal tracking of single NV centers to elucidate NV…
Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to form a point defect complex in GaN. The formation energy of the gallium vacancy is…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger…