Related papers: Evidence for 2-D pi-bonded Surface Reconstructions…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
In this paper we report on several structures of silicene, the analog of graphene for silicon, on the silver surfaces Ag(100), Ag(110) and Ag(111). Deposition of Si produces honeycomb structures on these surfaces. In particular, we present…
We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…
Inspired by the unique properties of graphene, the focus in the literature is now on investigations of various two-dimensional (2D) materials with the aim to explore their properties for future applications. The group IV analogues of…
The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…
We report an experimental refinement of the local charge density at the Si (111) 7x7 surface utilizing a combination of x-ray and high energy electron diffraction. By perturbing about a bond-centered pseudoatom model, we find experimentally…
Within first-principles calculations, we explore superconductivity in Ca-intercalated bilayer silicene compound, Si2CaSi2. This arises from the coupling of interlayer flower-like \Gamma-centered Fermi surface formed by the hybridization of…
Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…
Unlike silicene, for which the demonstration of its existence has been done through numerous independent studies, the possibility of growing epitaxial germanene remains highly controversial. It has been recently shown by scanning tunneling…
Superconductors with nontrivial band structure topology represent a class of materials with unconventional and potentially useful properties. Recent years have seen much success in creating artificial hybrid structures exhibiting main…
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
A detailed structural model for the indium-induced Si(111)-(4x1) surface reconstruction has been determined by analyzing an extensive set of x-ray-diffraction data recorded with monochromatic ($\hbar\omega$ = 9.1 keV) synchrotron radiation.…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
A hybrid orbital model for the topological insulator Bi2Se3 is proposed and compared to that of graphene. The existence of a pi-bond trimer on the Se1 layer at the van der Waals gap and on the surface is thought to be responsible for the…
Honeycomb structures lead to conically degenerate points on the dispersion surfaces. These spectral points, termed as Dirac points, are responsible for various topological phenomena. In this paper, we investigate the generalized…
Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…