Related papers: Analysis of single and composite structural defect…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
We present measurements of 1/f resistance noise in three different films of amorphous silicon (a-Si) in the presense of a transverse electric current. Two of these films have n-i-n sandwich structure - in one of them all three layers were…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
We present the first-principles determination of electronic stopping power for protons and {\alpha} particles in a semiconductor material of great technological interest: silicon carbide. The calculations are based on nonequilibrium…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
The integration of III-V on silicon is still a hot topic as it will open up a way to co-integrate Si CMOS logic with photonic vices. To reach this aim, several hurdles should be solved, and more particularly the generation of antiphase…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
We identify the exact microscopic structure of the G photoluminescence center in silicon by first principles calculations with including a self-consistent many-body perturbation method, which is a telecommunication wavelength single photon…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We report time-resolved photoluminescence spectra of point defects in amorphous silicon dioxide (silica), in particular the decay kinetics of the emission signals of extrinsic Oxygen Deficient Centres of the second type from singlet and…
The hydrogen-terminated Silicon(100)-2x1 surface (H-Si(100)-2x1) provides a promising platform for the development of atom scale devices, with recent work showing their creation through precise desorption of surface hydrogen atoms. While…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
The irradiation represents a useful tool for determining the characteristics of defects in semiconductors as well as a method to evaluate their degradation, fact with important technological consequences. In this contribution, starting from…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
The present work is essentially focused on the study of optical and structural properties of hydrogenated amorphous silicon thin films (a-Si:H) prepared by radio-frequency cathodic sputtering. We examine separately the influence of hydrogen…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…