Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon

Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon

: The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunnelling microscope lithography. Using vasp, we develop a plane-wave density functional theory description of systems which is size limited due to computational tractability. Nonethel...

Ab initio electronic properties of dual phosphorus monolayers in silicon

IN THE MIDST OF THE EPITAXIAL CIRCUITRY REVOLUTION IN SILICON TECHNOLOGY, WE LOOK AHEAD TO THE NEXT PARADIGM SHIFT: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings...

Superconductivity in doped cubic silicon: an ab initio study

Equilibrium Bandstructure of a Phosphorus δ-doped Layer in Silicon using a Tight-binding Approach

Emerging STM technology opens the possibility of creating ultra-high doped silicon devices. For the theoretical analysis of Si:P QW devices, an atomistic tight-binding approach with self-consistent potential calculation is used. Fermi-level, 1Γ, 2Γ and 1∆ bands are of the same order with previous studies. Impurity bands can be simply explained by the band projection of silicon bulk bandstructur...

Ab initio calculation of inelastic scattering.

Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...