Related papers: Optimizing surface defects for atomic-scale electr…
Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…
The interaction of the PBr3 molecule with Si dangling bonds (DBs) on a chlorinated Si(100) surface was studied. The DBs were charged in a scanning tunneling microscope (STM) and then exposed to PBr3 directly in the STM chamber. Uncharged…
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…
Diamond materials are central to an increasing range of advanced technological demonstrations, from high power electronics, to nano-scale quantum bio-imaging with unprecedented sensitivity. However, the full exploitation of diamond for…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
As the development of atom scale devices transitions from novel, proof-of-concept demonstrations to state-of-the-art commercial applications, automated assembly of such devices must be implemented. Here we present an automation method for…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
The detection of individual molecules and their dynamics has been a long-standing challenge in the field of nanotechnology. In this work, we present a method that utilizes a nitrogen vacancy (NV) center and a dangling-bond on the diamond…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…
Using a non-contact atomic force microscope (nc-AFM), we examine continuous DB wire structures on the hydrogen-terminated silicon (100) 2x1 surface. By probing the DB structures at varying energies, we identify the formation of previously…
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The self-trapping distortion takes the form of a local…
Recent advances in hydrogen lithography on silicon surfaces now enable the fabrication of complex and error-free atom-scale circuitry. The structure of atomic wires, the most basic and common circuit elements, plays a crucial role at this…
Quantum enhanced sensing exploits the coherent dynamics of two-level systems (TLSs) to achieve exceptional sensitivities and measurement precision that surpass classical detection limits. While platforms such as nitrogen vacancy centers in…
Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q- and W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…