Related papers: A model for atomic precision p-type doping with di…
Among the various kinds of spin defects in hBN, the negatively charged boron vacancy ($\rm V_B^-$) spin defect that can be deterministically generated is undoubtedly a potential candidate for quantum sensing, but its low quantum efficiency…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p-type transparent conductor. Previous experimental reports deal almost exclusively with…
The incorporation of phosphorus in silicon is studied by analyzing phosphorus delta-doped layers using a combination of scanning tunneling microscopy, secondary ion mass spectrometry and Hall effect measurements. The samples are prepared by…
Hydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was proposed as a means to enhance adsorption…
Large-volume deployment of Si-based Seebeck generators can be foreseen only if polycrystalline rather than single crystalline materials can be actually used. The aim of this study was therefore to verify whether polycrystalline Si films…
Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their performance can be limited by sulfur poisoning.…
Advanced hydrogen lithography techniques and low-temperature epitaxial overgrowth enable patterning of highly phosphorus-doped silicon (Si:P) monolayers (ML) with atomic precision. This approach to device fabrication has made Si:P monolayer…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
We examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct drive configuration at the National…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
B-doped $\delta$-layers were fabricated in Si(100) using BCl$_{3}$ as a dopant precursor in ultrahigh vacuum. BCl$_{3}$ adsorbed readily at room temperature, as revealed by scanning tunneling microscopy (STM) imaging. Annealing at elevated…
Cubic boron nitride (cBN) is an ultra-wide bandgap, super-hard material with potential for extreme-temperature and -pressure applications. A proof-of-principle p-n junction using cBN was demonstrated almost three decades ago. However, to…
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a critical challenge for high-performance device applications.…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
Single electron transistor (SET) is an advanced tool to exploit in quantum devices. Working of such devices at room-temperature is essential for practical utilization. Dopant based single-electron devices are well studied at low-temperature…