Related papers: Crossover between Silicene and Ultra-Thin Si Atomi…
An in-situ nanoscopic investigation of the prototypical surface alloying system Ag/Pt(111) is reported. The morphology and the structure of the ultrathin Ag-Pt film is studied using Low Energy Electron Microscopy during growth at about 800…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…
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…
The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6). Various surface reconstructions are observed, both with…
We studied by angle-resolved photoelectron spectroscopy the strain-related structural transition from a pseudomorphic monolayer (ML) to a striped incommensurate phase in an Ag thin film grown on Pt(111). We exploited the surfactant…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Electrons in quantum materials exhibiting coexistence of dispersionless (flat) bands piercing dispersive (steep) bands can give rise to strongly correlated phenomena, and are associated with unconventional superconductivity. It is known…
Atomic scale engineering of two-dimensional materials could create devices with rich physical and chemical properties. External periodic potentials can enable the manipulation of the electronic band structures of materials. A prototypical…
We propose three transition-metal adatom systems on 3C-SiC(111) surfaces as a versatile platform to realize massless Dirac fermions and flat bands with strong electronic correlations. Using density functional theory combined with the…
The intriguing properties, especially Dirac physics in graphene, have inspired the pursuit of two-dimensional materials in honeycomb structure. Here we achieved a monolayer transition metal monochalcogenide AgTe on Ag(111) by tellurization…
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…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag/Pd systems. There is a band gap in the electronic density…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
We report a study of structural and electronic properties of a germanium layer on Al(111) using scanning tunneling microscopy (STM), low energy electron diffraction and core-level photoelectron spectroscopy. Experimental results show that a…