Related papers: Emergent properties of van der Waals bilayers reve…
Two-dimensional materials can be combined by placing individual layers on top of each other, so that they are bound only by their van der Waals interaction. The sequence of layers can be chosen arbitrarily, enabling an essentially…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…
Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
Two-dimensional(2D) multiferroic materials hold significant promise for advancing the miniaturization and integration of nanodevices. In this study, we demonstrate that 2D bilayer ScI2, which exhibits ferromagnetic(FM) ordering within each…
Van der Waals heterostructures have promised the realisation of artificial materials with multiple physical phenomena such as giant optical nonlinearities, spin-to-charge interconversion in spintronics and topological carrier protection, in…
We investigate the impact of crystal alignment on excitonic behavior in WSe$_{2}$/MoS$_{2}$ van der Waals heterostructures by comparing eclipsed (AA) and staggered (AB) stacking configurations. Our first-principles and symmetry-based…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
Sliding ferroelectricity may emerge in many van der Waals bilayers/multilayers and the low switching barriers render ultrafast data writing with low energy cost. We note that such barriers are still much higher compared with structural…
Preserving the superior mechanical properties of monolayer two-dimensional (2D) materials when transitioning to bilayer and layer-stacked structures poses a great challenge, primarily arising from the weak van der Waals (vdW) forces that…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Stacking nonpolar, monolayer materials has emerged as an effective strategy to harvest ferroelectricity in two-dimensional (2D) van de Waals (vdW) materials. At a particular stacking sequence, interlayer charge transfer allows for the…
The fabrication of van der Waals heterostructures, artificial materials assembled by individually stacking atomically thin (2D) materials, is one of the most promising directions in 2D materials research. Until now, the most widespread…
We reveal stacking-induced strong coupling between atomic motion and interlayer excitons through photocurrent measurements of WSe$_2$/MoSe$_2$ heterojunction photodiodes. Strong coupling manifests as pronounced periodic sidebands in the…
Interlayer excitons in van der Waals heterostructures offer rich collective phases, prospective optoelectronic applications, and versatile tunability, where control by electronic means is particularly relevant and practical. Here, in the…
Two-dimensional (2D) superconductors provide a powerful building block for engineering emergent quantum states shaped by reduced dimensionality, enhanced quantum fluctuations, and interfacial symmetry breaking. In van der Waals…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
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…