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We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric…
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…
Silicene is a honeycomb-structure silicon atoms, which shares many intriguing properties with graphene. Silicene is expected to be a quantum spin-Hall insulator due to its spin-orbit interactions. We investigate the electronic properties of…
Silicene, a sheet of silicon atoms in a honeycomb lattice, was proposed to be a new Dirac-type electron system similar as graphene. We performed scanning tunneling microscopy and spectroscopy studies on the atomic and electronic properties…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $\gamma$-graphyne on copper substrates. In the present work, the method was…
In this paper, using the same geometrical approach than for the (2R3x2R3) R30{\deg} structure (H. Jamgotchian et al., 2015, Journal of Physics. Condensed Matter 27 395002), for the (R13xR13)R13.9{\deg} type II structure, we propose an…
For most practical applications in electronic devices, two-dimensional materials should be transferred onto semiconducting or insulating substrates, since they are usually generated on metallic substrates. However, the transfer often leads…
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to…
Silicene, as the silicon analog of graphene, has been successfully fabricated by epitaxial growing on various substrates. Similar to free-standing graphene, free-standing silicene possesses a honeycomb structure and Dirac-cone-shaped energy…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
The outstanding properties of graphene have laid the foundation for exploring graphene-like two-dimensional systems, commonly referred to as 2D-Xenes. Amongst them, silicene is a front-runner owing to its compatibility with current silicon…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
The electron band structure of manganese-adsorbed graphene on an SiC(0001) substrate has been studied using angle-resolved photoemission spectroscopy. Upon introducing manganese atoms, the conduction band of graphene completely disappears…
Silicene is predicted to possess exotic electronic properties and a forerunner amongst all 2D materials for the development of exotic devices using present silicon technology. Here we report the synthesis of free standing layered 2D…
Quasi free-standing monolayer graphene can be produced by intercalating species like oxygen or hydrogen between epitaxial graphene and the substrate crystal. If the graphene is indeed decoupled from the substrate, one would expect the…