Related papers: Emergent properties of van der Waals bilayers reve…
The degree of electronic coupling between individual layers in few-layer van der Waals heterostructures offers a route to engineer their magnetic, electronic, and optical functionalities. Using state-of-the-art first-principles…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
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…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
Layered MA$_2$Z$_4$ compounds, structural relatives of MoS$_2$ discovered in 2020, exhibit rich magnetic behavior arising from reduced dimensionality, noncentrosymmetric lattice symmetries, and stacking-dependent exchange interactions.…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…
By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensional van der Waals heterostructures. These are engineered to…
Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we…
Van der Waals materials composed of stacks of individual atomic layers have attracted considerable attention due to their exotic electronic properties that can be altered by, for example, manipulating the twist angle of bilayer materials or…
Moir\'{e} interference effects have profound impact on the optoelectronic properties of vertical van der Waals structures. Here we establish secondary electron imaging in a scanning electron microscope as a powerful technique for…
Discovery of two-dimensional materials with unique electronic, superior optoelectronic or intrinsic magnetic order have triggered worldwide interests among the fields of material science, condensed matter physics and device physics.…
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…
The intertwined ferroelectricity and band topology will enable the non-volatile control of the topological states, which is of importance for nanoelectrics with low energy costing and high response speed. Nonetheless, the principle to…
Stacking order in van der Waals materials determines the coupling between atomic layers and is therefore key to the materials' properties. By exploring different stacking orders, many novel physical phenomena have been realized in…
Heterobilayers formed by stacking two-dimensional atomic crystals are particularly promising for low-dimensional semiconductor optics, as they host interlayer excitons, bound states of electrons and holes residing in different layers. They…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
Nanomaterials stacked on-demand, such as rotationally assembled two-dimensional (2D) van der Waals (vdW) layered compounds, provides a versatile platform for quantum simulation and the exploration of exotic electronic phases. Currently,…
Two-dimensional unconventional magnetism has recently attracted growing interest due to its intriguing physical properties and promising applications in spintronics. However, existing studies on stacking-induced unconventional magnetism…
The interplay between a multitude of electronic, spin, and lattice degrees of freedom underlies the complex phase diagrams of quantum materials. Layer stacking in van der Waals (vdW) heterostructures is responsible for exotic electronic and…
Stacking and twisting two dimensional materials has garnered enormous attention across the condensed matter and the nanophotonic communities. The surge of interest stems from the emergence of novel photophysical phenomena that arise due to…