Related papers: Proper ab-initio dielectric function of 2D materia…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions ($t$) in real space. Here, we develop a more fundamental understanding of IH by…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
Emerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial strain distributions remains challenging.…
With compact footprint, low energy consumption, high scalability, and mass producibility, chip-scale integrated devices are an indispensable part of modern technological change and development. Recent advances in two-dimensional (2D)…
An emerging class of semiconductor heterostructures involves stacking discrete monolayers such as the transition metal dichalcogenides (TMDs) to form van der Waals heterostructures. In these structures, it is possible to create interlayer…
A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability,…
Pristine van der Waals (vdW) interfaces between two-dimensional (2D) and other materials are core to emerging optical and electronic devices. Their direct fabrication is, however, challenged as the vdW forces are weak and cannot be tuned to…
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…
Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is…
Van der Waals heterostructures (vdWH) are made of different two-dimensional (2D) layers stacked on top of each other, forming a single material with unique properties that differ from those of the individual 2D constituent layers, and that…
Two-dimensional (2D) crystals have renewed opportunities in design and assembly of artificial lattices without the constraints of epitaxy. However, the lack of thickness control in exfoliated van der Waals (vdW) layers prevents realization…
Dielectric capacitors are critical components in electronics and energy storage devices. The polymer based dielectric capacitors have advantages of flexibility, fast charge and discharge, low loss, and graceful failure. Elevating the use of…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
In van der Waals heterostructures, electronic bands of two-dimensional (2D) materials, their nontrivial topology, and electron-electron interactions can be dramatically changed by a moire pattern induced by twist angles between different…
Artificially engineered 2D materials offer unique physical properties for thermal management, surpassing naturally occurring materials. Here, using van der Waals epitaxy, we demonstrate the ability to engineer extremely insulating…
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layers, two-dimensional (2D) materials such as graphene,…
Two different formalisms for the homogenization of composite materials containing ellipsoidal inclusions based on Bruggeman's original formula for spherical inclusions can be found in the literature. Both approximations determine the…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is…
Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…