Related papers: Analysis of single and composite structural defect…
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…
In this Report we show the role of charge defects in the context of the formation of electrostatically defined quantum dots. We introduce a barrier array structure to probe defects at multiple locations in a single device. We measure…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
This study focuses on the properties of the B$_\text{i}$O$_\text{i}$ (interstitial Boron~-~interstitial Oxygen) and C$_\text{i}$O$_\text{i}$ (interstitial Carbon~-~interstitial Oxygen) defect complexes by \SI{5.5}{\mega\electronvolt}…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
When annealing a 4H silicon carbide (SiC) crystal, a sequence of optically active defect centers occurs among which the TS center is a prominent example. Here, we present low-temperature photoluminescence analyses on the single defect…
Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a signifcant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect…
Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…
A phenomenological model was developed to explain quantitatively, without free parameters, the production of primary defects in silicon after particle irradiation, the kinetics of their evolution toward equilibrium and their influence on…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…