Related papers: Split-off dimer defects on the Si(001)2x1 surface
First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the row. The calculated diffusion barrier along the dimer row…
Photoluminescence spectra show that silicon impurity is present in lattice of some nanodiamond grains (ND) of various chondrites as a silicon-vacancy (SiV) defect. The relative intensity of the SiV band in the diamond-rich separates depends…
At submonolayer coverage, Mn forms atomic wires on the Si(001) surface oriented perpendicular to the underlying Si dimer rows. While many other elements form symmetric dimer wires at room temperature, we show that Mn wires have an…
We theoretically study the electronic band structure of isolated unpaired and paired dangling bonds (DB), DB wires and DB clusters on H:Si(100)-(2$\times$1) surface using Extended H\"uckel Theory (EHT) and report their effect on the Si band…
PbSe, a predicted two-dimensional (2D) topological crystalline insulator (TCI) in the monolayer limit, possess excellent thermoelectric and infrared optical properties. Native defects in PbSe take a crucial role for the applications.…
Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…
Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…
We study sub-surface arsenic dopants in a hydrogen terminated Si(001) sample at 77 K, using scanning tunnelling microscopy and spectroscopy. We observe a number of different dopant related features that fall into two classes, which we call…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
We report the first experimental observation of a doubly-charged defect in diamond, SiV2-, in silicon and nitrogen co-doped samples. We measure spectroscopic signatures we attribute to substitutional silicon in diamond, and identify a…
We investigate Ge mixing at the Si(001) surface and characterize the $2\times N$ Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avoiding fake elastic dampening, this scheme allows to…
We use scanning tunneling microscopy (STM) and Auger electron spectroscopy to study the behavior of adsorbed phosphine (PH$_{3}$) on Si(001), as a function of annealing temperature, paying particular attention to the formation of the Si-P…
The determining factor of the bulk properties of doped Si is the column rather than the row in the periodic table from which the dopants are drawn. It is unknown whether the basic properties of dopants at surfaces and interfaces, steadily…
Defects of Ge quantum dot arrays may affect the electrophysical, photoelectrical or optical properties of Ge/Si heterostructures as well as the functionality of devices produced on their basis. The defects of Ge quantum dot arrays formed at…
The critical effect of disorder on the two-dimensional (2D) surface superconductor Si(111)-($\sqrt{7}\times\sqrt{3}$)-In is clarified by comparing two regions with different degrees of disorder. Low-temperature scanning tunneling microscopy…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
The unique quantum properties of the nitrogen-vacancy (NV) center in diamond have motivated efforts to find defects with similar properties in silicon carbide (SiC), which can extend the functionality of such systems not available to the…
The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface…