Related papers: Surface diffusion of phosphorus on Si(100) after P…
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…
The J,K = 1,0-0,0 rotational transition of phosphine (PH3) at 267 GHz has been tentatively identified with a T_MB = 40 mK spectral line observed with the IRAM 30-m telescope in the C-star envelope IRC+10216. A radiative transfer model has…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
In this work, we reported uniform layer-by-layer sublimation of black phosphorus under heating below 600 K. The uniformity and crystallinity of BP samples after thermal thinning were confirmed by Raman spectra and 2D Raman imaging. A…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
The structural and chemical degradations of phosphorene severely limit its practical applications despite the enormous promise. In this regard, we investigate a plethora of microscopic kinetic mechanisms and develop a degradation phase…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
We investigate transport in phosphorus-doped buried-channel metal-oxide-semiconductor field-effect transistors at temperatures between 10 and 295 K. In a range of doping concentration between around 2.1 and 8.7 x 1017 cm-3, we find that a…
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmented plane-wave method, we investigate the potential energy…
We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH$_3$,…
We characterize the phase memory time of phosphorus donor electron spins in lightly-doped natural silicon at high magnetic field (8.58 T) in the dark and under low-power optical excitation. The spin echo decays are dominated by spectral…
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.…
Thin layers of black phosphorus present an ideal combination of a 2D material with a tunable direct bandgap and high carrier mobility. However the material suffers from degradation in ambient conditions due to an oxidation reaction which…
Cubic boron phosphide BP has been studied in situ by X-ray diffraction and Raman scattering up to 55 GPa at 300 K in a diamond anvil cell. The bulk modulus of B0 = 174(2) GPa has been established, which is in excellent agreement with our ab…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
The potential of bulk black-phosphorus for thermoelectric applications has been experimentally studied. The Seebeck Coefficient (S) has been measured in the temperature range from 300 K to 385 K, finding a value of S = +335 +- 10 uV/K at…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
We report the results of a density-functional study of the diffusion of Pt dimers on the (111) surface of Pt. The calculated activation energy of 0.37 eV is in {\em exact} agreement with the recent experiment of Kyuno {\em et al.}…
Phosphorus is a necessary element for life on Earth, but at present we have limited constraints on its chemistry in star- and planet-forming regions: to date, phosphorus carriers have only been detected towards a few low-mass protostars.…