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

We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed surface based on scanning tunneling microscopy images and first-principles total-energy calculations. The structure and stability of Si(114)-(2x1) arises from a balance between surface dangling bond reduction and surface stress relief, and prov...

Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on the atomic structure of the vicinal Si(111) surface with 10 degree miscut investigated by a joint frequency-modulation scanning force microscopy (FM-SFM) and ab initio approach. This popular stepped surface contains 7 x 7-reconstructed terra...

The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the differential conductance measured by scanning tunneling spectroscopy. The period of the standing wave and its phase shift agree with those in the experiment. It is found that the scattering potential becomes a barrier when the electronegati...

We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunne...

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 first-principles density functional theory (DFT) based pseudopotential method, we have performed calculations for P-Si(001) system, starting from an isolated P atom on the surface, and systematically increasing the coverage up to a full monolayer. ...

A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom resolved spectroscopic imaging, including the 'forgotten' surface state at ~ -0.4 eV, shows features that are consistent with well studied 2-D silicenes. The bonding in this new structure as well as its physical nature are fundamentally diff...

Although the clean Si(001) and Ge(001) surfaces are very similar, experiments to date have shown that dimer-vacancy (DV) defects self-organize into vacancy lines (VLs) on Si(001), but not on Ge(001). In this paper, we perform empirical-potential calculations aimed at understanding the differences between the vacancies on Si(001) and Ge(001). We identify three energetic parameters that characterize the DVs on the two surfaces: the formation energy of a single DV, the attractio...

The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one order of magnitude smaller than grain boundaries in graphene. These defects are stable along different orientations, and they can all be differentiated by STM images. All these defects present local dimerization between the Si atoms, with the...

The tensile strained Si(111) layers grown on top of Ge(111) substrates are studied by combining scanning tunneling microscopy, low energy electron diffraction and first-principles calculations. It is shown that the layers exhibit c(2x4) domains, which are separated by domain walls along <-110> directions. A model structure for the c(2x4) domains is proposed, which shows low formation energy and good agreement with the experimental data. The results of our calculations suggest...

We have used scanning tunneling microscopy to identify individual phosphorus dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The charge-induced band bending signature associated with the dopants shows up as an enhancement in both filled and empty states and is consistent with the appearance of n-type dopants on compound semiconductor surfaces and passivated Si(100)-(2x1). We observe dopants at different depths and see a strong dependence of the signatur...