Bas van den Broek

Two-dimensional Si nanosheets with local hexagonal structure on a MoS(2) surface.

The structural and electronic properties of a Si nanosheet (NS) grown onto a MoS2 substrate by means of molecular beam epitaxy are assessed. Epitaxially grown Si is shown to adapt to the trigonal prismatic surface lattice of MoS2 by forming two-dimensional nanodomains. The Si layer structure is distinguished from the underlying MoS2 surface structure. The local electronic properties of the Si nanosheet are dictated by the atomistic arrangement of the layer and unlike the MoS2 hosting substrate they are qualified by a gap-less density of states.

Topological to trivial insulating phase transition in stanene

Electronic properties of stanene, the Sn counterpart of graphene are theoretically studied using first-principles simulations. The topological to trivial insulating phase transition induced by an out-of-plane electric field or by quantum confinement effects is predicted. The results highlight the potential to use stanene nanoribbons in gate-voltage controlled dissipationless spin-based devices and are used to set the minimal nanoribbon width for such devices, which is typically approximately 5 nm.

Interaction of silicene and germanene with non-metallic substrates

By using first-principles simulations, we investigate the interaction of silicene and germanene with various non-metallic substrates. We first consider weak van der Waals interactions between the 2D layers and dichalcogenide substrates, like MoX2 (X=S, Se, Te). The buckling of the silicene or germanene layer is correlated to the lattice mismatch between the 2D material and the MoX2 template. The electronic properties of silicene or germanene on these different templates then largely depend on the buckling of the 2D material layer: highly buckled silicene or germanene on MoS2 are predicted to be metallic, while low buckled silicene on MoTe2 is predicted to be semi-metallic, with preserved Dirac cones at the K points. We next study the covalent bonding of silicene and germanene on (0001) ZnS and ZnSe surfaces. On these substrates, silicene or germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy band gap can be controlled by an out-of-plane electric field.

Silicene nanoribbons on transition metal dichalcogenide substrates: Effects on electronic structure and ballistic transport

The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green’s functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.