Related papers: Strain-tunable van der Waals interactions in few-l…
Over the past two decades, significant progress in two-dimensional (2D) materials has invigorated research in condensed matter and material physics in low dimensions. While traditionally studied in three-dimensional systems, magnetism has…
Two-dimensional materials offer a unique range of magnetic, electronic and mechanical properties which can be controlled by external stimuli. Pressure is a particularly important stimulus, as it can be achieved readily and can produce large…
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals. While the self-assembly of these 2D layered materials is…
Two-dimensional (2D) van der Waals (vdW) materials have extraordinary thermal properties due to the effect of quantum confinement, making them promising for thermoelectric energy conversion and thermal management in microelectronic devices.…
Integration of two-dimensional (2D) van der Waals (vdWs) materials with non-2D materials to realize mixed-dimensional heterostructures has potential for creating functional devices beyond the reach of existing materials and has long been a…
Carbon-based bilayer van der Waals (vdW) materials are attracting much attention due to their predicted interesting physical properties. Here, we theoretically investigate electronic and optical properties of C$_3$B/C$_3$N vdW…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Naturally occurring van der Waals (vdW) materials are currently attracting significant interest due to their potential as low-cost sources of two-dimensional materials. Valuable information on vdW materials' interlayer interactions is…
The van der Waals (vdW) dispersion interaction between two finite neutral objects typically follows the standard nonretarded $d^{-6}$ law. Here, we reveal an anomalous $d^{-10}$ scaling law between nanostructures with strong geometric or…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
The incommensurate stacking of multi-layered two-dimensional materials is a challenging problem from a theoretical perspective and an intriguing avenue for manipulating their physical properties. Here we present a multi-scale model to…
Two-dimensional (2D) materials assembled into van der Waals (vdW) heterostructures contain unlimited combinations of mechanical, optical, and electrical properties that can be harnessed for potential device applications. Critically, these…
Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems…
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…
Twisted two-dimensional bi-layers offer exquisite control on the electronic bandstructure through the interlayer rotation and coupling, enabling magic-angle flat-band superconductivity and moir\'e excitons. Here, we demonstrate how…
Interlayer rotation in van der Waals (vdW) materials offers great potential for manipulating phonon dynamics and heat flow in advanced electronics with ever higher compactness and power density. However, despite extensive theoretical…
We have investigated the vibrational properties of van der Waals heterostructures of monolayer transition metal dichalcogenides (TMDs), specifically MoS2/WSe2 and MoSe2/MoS2 heterobilayers as well as twisted MoS2 bilayers, by means of…
Interlayer stacking order has recently emerged as a unique degree of freedom to control crystal symmetry and physical properties in two-dimensional van der Waals (vdW) materials and heterostructures. By tuning the layer stacking pattern,…