Related papers: Carbon and vacancy centers in hexagonal boron nitr…
Spin defects in solids offer promising platforms for quantum sensing and memory due to their long coherence times and optical addressability. Here, we integrate a single nitrogen-vacancy (NV) center in diamond with scanning probe microscopy…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric properties of hafnia in the context of its application as a…
Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies.…
We theoretically study physical properties of the most promising color center candidates for the recently observed single-photon emissions in hexagonal boron nitride (h-BN) monolayers. Through our group theory analysis combined with density…
We investigate tunneling in metal-insulator-metal junctions employing few atomic layers of hexagonal boron nitride (hBN) as the insulating barrier. While the low-bias tunnel resistance increases nearly exponentially with barrier thickness,…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Hexagonal boron nitride (hBN) is gaining interest as a wide bandgap van der Waals host of optically active spin defects for quantum technologies. Most studies of the spin-photon interface in hBN focus on the negatively charged boron vacancy…
We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…
Here, we report the performance of vacancy affected supercell of a hybrid Graphene-Boron Nitride embedded armchair nanoribbon (a-GNR-BN) based n-MOSFET at its ballistic transport limit using Non Equilibrium Green's Function (NEGF)…
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…
Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…
Negatively charged boron vacancies ($\small{V_B^-}$) in hexagonal boron nitride (hBN) have recently gained interest as spin defects for quantum information processing and quantum sensing by a layered material. However, the boron vacancy can…
Hexagonal boron nitride (h-BN) is a promising platform for quantum information processing due to its potential to host optically active defects with attractive optical and spin properties. Recent studies suggest that carbon trimers might be…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Single photon emitters in hexagonal boron nitride have been extensively studied recently. Although unambiguous identification of the emitters is still under intense research, carbon related defects are believed to play a vital role for the…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The two-dimensional material hexagonal boron nitride (hBN) hosts luminescent centres with emission energies of 2 eV which exhibit pronounced phonon sidebands. We investigate the microscopic origin of these luminescent centres by combining…
The concept of optically addressable spin states of deep level defects in wide band gap materials is successfully applied for the development of quantum technologies. Recently discovered negatively charged boron vacancy defects (VB) in…