相关论文: Optimizing surface defects for atomic-scale electr…
The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Coherent diffraction imaging (CDI) on Bragg reflections is a promising technique for the study of three-dimensional (3D) composition and strain fields in nanostructures, which can be recovered directly from the coherent diffraction data…
Recently, disordered photonic media and random textured surfaces have attracted increasing attention as strong light diffusers with broadband and wide-angle properties. We report the first experimental realization of an isotropic complete…
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…
The self-assembly of submonolayer amounts of Au on the densely stepped Si(553) surface creates an array of closely spaced \atomic wires" separated by 1.5 nm. At low temperature, charge transfer between the terraces and the row of silicon…
Hexagonal boron nitride (h-BN) is a tantalizing material for solid-state quantum engineering. Analogously to three-dimensional wide-bandgap semiconductors like diamond, h-BN hosts isolated defects exhibiting visible fluorescence, and the…
In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…
Layered semiconductors have recently emerged as capable host materials for novel quantum applications ranging from phonics to sensing. Most studies have focused on artificial layered materials, while natural layered materials, such as talc…
Effective properties of materials with random heterogeneous structures are typically determined by homogenising the mechanical quantity of interest in a window of observation. The entire problem setting encompasses the solution of a local…
We report first results of laboratory tests of Si:As blocked-impurity-band (BIB) mid-infrared (4 to 28 um) detectors developed by IMEC. These prototypes feature 88 pixels hybridized on an integrated cryogenic readout electronics (CRE). They…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
The recent development of bootstrap methods based on semidefinite relaxations of positivity constraints has enabled rigorous two-sided bounds on local observables directly in the thermodynamic limit. However, these bounds inevitably become…
Quantum sensing using optically addressable atomic-scale defects, such as the nitrogen--vacancy (NV) center in diamond, provides new opportunities for sensitive and highly localized characterization of chemical functionality. Notably,…
A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-layer materials in C, Si, Ge, Sn, and Pb were predicted. A…
The cleaved and (2 x 1) reconstructed (111) surface of p-type Si is investigated by scanning tunneling microscopy (STM). Single B acceptors are identified due to their characteristic voltage-dependent contrast which is explained by a local…
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important…
The split silicon-vacancy defect (SiV) in diamond is an electrically and optically active color center. Recently, it has been shown that this color center is bright and can be detected at the single defect level. In addition, the SiV defect…