相关论文: First-Principles Exploration of Defect-Pairs in Ga…
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
Evaluation of the defect levels in low-dimensional materials is an important aspect of quantum science. In this article, we report a facile synthesis method of hexagonal boron nitride (h-BN) and evaluate the defects and their light emission…
Ultrawide bandgap (UWBG) semiconductors exhibit exceptional electrical and thermal properties, offering strong potential for high power and high frequency electronics. However, efficient doping in UWBG materials is typically limited to…
Single photon emitter (SPE) sources are important building blocks for photonics-based quantum technologies. Recently, the highly bright and versatile SPEs from the two-dimensional insulator material hexagonal boron nitride (hBN) have…
Recently, numerous techniques have been reported for generating optically active defects in exfoliated hexagonal boron nitride (hBN), which hold transformative potential for quantum photonic devices. However, achieving on-demand generation…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
As the concentration of intrinsic defects becomes sufficiently high in O-deficient ZnO, interactions between defects lead to a significant reduction in their formation energies. We show that the formation of both O-vacancies and…
The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc-Fe. First of all, the ground state properties of the…
We present narrow- and medium-band HST imaging, with additional supporting ground-based data, for 8 galaxies identified as hosting fading AGN. These have AGN-ionized gas projected >10 kpc from the nucleus, and significant shortfall of…
Given their dominance of the galaxy number density, dwarf galaxies are central to our understanding of galaxy formation. While the incidence of AGN and their impact on galaxy evolution has been extensively studied in massive galaxies, much…
We consider energy budgets and radiative history of 8 fading AGN, identified from mismatch between the ionizion of very extended (>10 kpc) ionized clouds and the luminosity of the nucleus viewed directly. All show significant fading on…
High-resolution X-ray observations offer a unique tool for probing the still elusive connection between galaxy mergers and active galactic nuclei (AGNs). We present an analysis of nuclear X-ray emission in an optically selected sample of 92…
Spectral energy distributions (SEDs) of the central few tens of parsec region of some of the nearest, most well studied, active galactic nuclei (AGN) are presented. These genuine AGN-core SEDs, mostly from Seyfert galaxies, are…
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…
In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…
We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as…
We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective…