Related papers: Optically probing the asymmetric interlayer coupli…
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT) we conducted a first-principles study…
Magnesium hydroxide (Mg(OH)2) has a layered brucite-like structure in its bulk form and was recently isolated as a new member of 2D monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)2…
The quantum spin Hall effect has been predicted in twisted homobilayer transition metal dichalcogenides (TMDs) owing to the layer-pseudospin magnetic field. Recently, experimental observations have also confirmed such topological states of…
Two-dimensional van der Waals heterostructures (HS) exhibit twist-angle ($\theta$) dependent interlayer charge transfer, driven by moir\'e potential that tunes the electronic band structure with varying $\theta$. Apart from the magic angles…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
Layered transition metal dichalcogenide 1T-NbSe_2 is a good candidate to explore the charge density wave (CDW) and Mott physics. However, the effects of stacking orders and interlayer coupling in CDW 1T-NbSe_2 are still less explored and…
We have investigated interlayer interactions in the bilayer PtTe$_{2}$ system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB,…
Moir\'e superlattices in van der Waals heterostructures have emerged as a powerful tool for engineering novel quantum phenomena. Here we report the observation of a correlated interlayer exciton insulator in a double-layer heterostructure…
Bilayers of two-dimensional van der Waals materials that lack an inversion centre can show a novel form of ferroelectricity, where certain stacking arrangements of the two layers lead to an interlayer polarization. Under an external…
Interlayer sliding, together with twist angle, is a crucial parameter that defines the atomic registry and thus determines the properties of two-dimensional (2D) material homobilayers. Here, we theoretically demonstrate that controlled…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
We investigate the magnetic proximity effect in van der Waals heterostructure formed by a monolayer semiconductor stacked on a 2D ferromagnet, where the lattice mismatch and twisting between the layers typically lead to the formation of…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…
In this article we review recent work on van der Waals (vdW) systems in which at least one of the components has strong spin-orbit coupling. We focus on a selection of vdW heterostructures to exemplify the type of interesting electronic…
It is assessed in detail both experimentally and theoretically how the interlayer coupling of transition metal dichalcogenides controls the electronic properties of the respective devices. Gated transition metal dichalcogenide structures…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, the electronic band structure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This work analyzes the…
We present in-depth measurements of the electronic band structure of the transition-metal dichalcogenides (TMDs) MoS2 and WS2 using angle-resolved photoemission spectroscopy, with focus on the energy splittings in their valence bands at the…
Van der Waals (vdW) heterostructures composed of two-dimensional (2D) transition metal dichalcogenides (TMD) and vdW magnetic materials offer an intriguing platform to functionalize valley and excitonic properties in non-magnetic TMDs.…