Related papers: A model for atomic precision p-type doping with di…

In this paper, theoretical and numerical analyses are conducted of the profiles of the planar (-110) crystallographic direction in the diamond layer doped with boron atoms. The planar profiles for periodic doping following several ideal…

We study a system consisting of a particle adsorbed on a carbon nanotube resonator. The particle is allowed to diffuse along the resonator, in order to enable study of e.g. room temperature mass sensing devices. The system is initialized in…

Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…

Atomic-precision advanced manufacturing enables the placement of dopant atoms within $\pm$1 lattice site in crystalline Si. However, it has recently been shown that reaction kinetics can introduce uncertainty in whether a single donor will…

Large diameter single-wall boron nanotubes (SWBNT) produced by 2%Mg-mesoporous Al2O3 catalysis show diamagnetic transition at ~ 40 K and ~ 80 K, which is a serious indication for possible superconductivity (J.Phys.Chem.C113, (2009) 17661).…

A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…

Acceptor-doped perovskite oxides like BaZrO$_3$ are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxide fuel cells and hydrogen separation membranes. While ionic…

Correlated Dirac semimetal phases emerge in lightly doped (Tb- or La-doped) Mott insulator Sr$_2$IrO$_4$, where a d-wave symmetry-breaking order underlying a pseudogap plays a crucial role in determining the nature of Dirac degeneracy,…

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…

Secondary Ions Mass Spectroscopy and Hall effect measurements were performed on boron doped silicon with concentration between 0.02 at.% and 12 at.%. Ultra-high boron doping was made by saturating the chemisorption sites of a Si wafer with…

Recent theoretical and experimental studies of hydrogen-rich materials at megabar pressures (i.e., >100 GPa) have led to the discovery of very high-temperature superconductivity in these materials. Lanthanum superhydride LaH$_{10}$ has been…

We use combine high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (TC) of Fe2P and to examine the effect of boron and carbon doping on the P site.…

The structure and physical properties of the Zr-stabilized, nonstoichiometric molybdenum diboride superconductor are reported. Good quality material of the diboride structure type can only be obtained by partial substitution of Zr for Mo,…

Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoelectronics. Focusing on the photocatalytic properties of these…

Nafion is a perfluorosulfonated polymer, widely used in Proton Exchange Membrane Fuel Cells. This polymer adopts a complex structural organisation resulting from the microsegregation between hydrophobic backbones and hydrophilic sulfonic…

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW)…

We demonstrate the controlled incorporation of P dopant atoms in Si (001) presenting a new path toward the creation of atomic-scale electronic devices. We present a detailed study of the interaction of PH3 with Si (001) and show that it is…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…

We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…