Related papers: A model for atomic precision p-type doping with di…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be significantly affected by strain, doping type or rate. We…
Injecting charge into dangling bond wires on Si(001) has been shown to induce polarons, which are weakly coupled to the underlying bulk phonons. We present elevated temperature tight binding molecular dynamics simulations designed to obtain…
Sodium-ion batteries (SIBs) have attracted a great deal of attention as potential low-cost energy storage alternatives to Lithium-ion batteries (LIBs) due to the intrinsic safety and great abundance of sodium on Earth. For developing…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
Liquid-argon scintillation detectors are used in fundamental physics experiments and are being considered for security applications. Previous studies have suggested that the addition of small amounts of xenon dopant improves performance in…
Using the high angular resolution provided by the ALMA interferometre we want to resolve the COM emission in the hot molecular core Sagittarius B2(N1) and thereby shed light on the desorption process of Complex Organic Molecules (COMs) in…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
Warm dense matter (WDM) is an exotic state on the border between condensed matter and dense plasmas. Important occurrences of WDM include dense astrophysical objects, matter in the core of our Earth, as well as matter produced in strong…
The conformation of molecules on surfaces is decisive for their functionality. For the case of the endofullerene paramagnet Sc2TbN@C80 the conformation is linked to an electric and a magnetic dipole moment. Therefore a workfunction change…
Diamond and diamond-like carbon (DLC) are used as coating materials for numerous applications, ranging from biomedicine to tribology. Recently, it has been shown that the hydrophilicity of the carbon films can be enhanced by silicon doping,…
A new technique is developed to identify dielectrons (e$^+$e$^-$) with Lorentz boost $\gamma_\mathrm{L}$ $\gt$ 20 that produce one single merged cluster in the electromagnetic calorimeter of the CMS detector. The identification uses two…
This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three…
This thesis develops a general theoretical and numerical framework for achieving high-contrast atom interferometry based on double Bragg diffraction (DBD). While DBD offers intrinsic symmetry, reduced sensitivity to internal-state…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
The standard technique to electrically isolate the $n^+$ implants of segmented silicon sensors fabricated on high-ohmic $p$-type silicon are $p^+$-implants. Although the knowledge of the $p^+$-implant dose and of the doping profile is…
Deuteron-deuteron (DD) fusion reactions can be investigated at extremely low energies due to the relatively low Coulomb barrier that can be further reduced by the surrounding electrons in metallic targets. Recently, instead of an…