Split-off dimer defects on the Si(001)2x1 surface

Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface suggested by quantum chemistry calculations on small clusters, these findings question our general understanding of electronic correlations at surfaces and its proper description within density functional theory. We present quantum Monte C...

Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed surface. The ground state displays antiferromagnetic spin polarization for low dimer inclinations indicating, not magnetic order, but the importance of Mott-like correlations among dangling bonds. The lowest energy corresponds to a higher di...

The cleaved and (2 x 1) reconstructed (111) surface of p-type Si is investigated by scanning tunneling microscopy (STM). Single B acceptors are identified due to their characteristic voltage-dependent contrast which is explained by a local energetic shift of the electronic density of states caused by the Coulomb potential of the negatively charged acceptor. In addition, detailed analysis of the STM images shows that apparently one orbital is missing at the B site at sample vo...

We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well as the anion surface vacancy show a pronounced inward relaxation of the three nearest neighbor atoms towards the vacancy while the surface point-group symmetry is maintained. For both types of vacancies we find a singly occupied level at mi...

A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed which lead to this new conclusion, as are several recently established limitations of density functional theory that may currently limit its ability to predict such 2-D surface structures. The atomic locations of the surface state charge den...

The split silicon-vacancy defect (SiV) in diamond is an electrically and optically active color center. Recently, it has been shown that this color center is bright and can be detected at the single defect level. In addition, the SiV defect shows a non-zero electronic spin ground state that potentially makes this defect an alternative candidate for quantum optics and metrology applications beside the well-known nitrogen-vacancy color center in diamond. However, the electronic...

We report the study of single dangling bonds (DB) on the hydrogen terminated silicon (100) surface using a low temperature scanning tunneling microscope (LT-STM). By investigating samples prepared with different annealing temperatures, we establish the critical role of subsurface arsenic dopants on the DB electronic properties. We show that when the near surface concentration of dopants is depleted as a result of $1250{\deg}C$ flash anneals, a single DB exhibits a sharp condu...

A clean Si(001) surface thermally purified in an ultrahigh vacuum molecular-beam epitaxy chamber has been investigated by means of scanning tunneling microscopy. The morphological peculiarities of the Si(001) surface have been explored in detail. The classification of the surface structure elements has been carried out, the dimensions of the elements have been measured, and the relative heights of the surface relief have been determined. A reconstruction of the Si(001) surfac...

Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying stepped substrates is crucial for advances in this field. Although measurements of step edges are challenging for scanning force microscopy (SFM), here we present for the first time simultaneous atomically resolved SFM and Kelvin probe forc...

Si(001)-(2$\times$1) surface is one of the many two-dimensional systems of scientific and applied interest. It has two surface state bands (1) anti-bonding pi* band, which has acceptor states and (2) bonding pi band, which has donor states. Due to its asymmetric dimer reconstruction, transport through this surface can be considered in two distinct directions, i.e. along and perpendicular to the paired dimer rows. We calculate the zero bias conductance of these surface states ...