Related papers: Exploring semiconductor substrates for Silicene ep…
Antimonene is a novel two-dimensional topological semiconductor material with strain driven tunable electronic structure for future electronic and spintronic devices, but the growth of clean antimonene is not fully understood. In this work,…
We report on detailed microscopy studies of graphene and few-layer-graphene produced by mechanical exfoliation on various semi-conducting substrates. We demonstrate the possibility to prepare and analyze graphene on (001)-GaAs, manganese…
We explain the robust p-type doping observed for quasi-free standing graphene on hexagonal silicon carbide by the spontaneous polarization of the substrate. This mechanism is based on a bulk property of SiC, unavoidable for any hexagonal…
Superconducting boron doped silicon is a promising material for integrated silicon quantum devices. In particular, its low electronic density and moderate disorder make it a suitable candidate for the fabrication of large inductances with…
Monolayers of transition-metal dichalcogenides such as WSe2 have become increasingly attractive due to their potential in electrical and optical applications. Because the properties of these 2D systems are known to be affected by their…
Mechanical control of electronic and magnetic properties of 2D Van-der-Waals heterostructures gives new possibilities for further development of spintronics and information-related technologies. Using the density functional theory, we…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…
Surface magnetic properties of the pseudomorphic Fe(110) monolayer on a W(110) substrate are investigated from first principles as a function of the substrate thickness (up to eight layers). Analyzing the magnetocrystalline anisotropy…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
The visibility of graphene sheets on different types of substrates has been investigated both theoretically and experimentally. Although single layer graphene is observable on various types of dielectrics under an optical microscope, it is…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
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,…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene…
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…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
Wrinkling patterns at the metallized surface of thin polymer films are shown to be sensitive to the sticky or slippery character of the polymer/substrate interface (titanium coating, polystyrene film and coated silicon substrate). Selective…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…