Related papers: Proper ab-initio dielectric function of 2D materia…
2D materials offer a large variety of optical properties, from transparency to plasmonic excitation. They can be structured and combined to form heterostructures that expand the realm of possibility to manipulate light interactions at the…
Interlayer coupling in two-dimensional (2D) layered nanomaterials can provide us novel strategies to evoke their superior properties, such as the exotic flat bands and unconventional superconductivity of twisted layers, the formation of…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
Vertically stacked layers derived from non-ferroelectric monolayers offer a promising route to two-dimensional (2D) ferroelectrics, where polarization switching occurs via interlayer sliding at sub-unit cell scales. Here, we develop a…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
In optoelectronics, achieving electrical reconfigurability is crucial as it enables the encoding, decoding, manipulating, and processing of information carried by light. In recent years, two-dimensional van der Waals (2-D vdW) materials…
Multiferroic materials with coupled ferroelectric and ferromagnetic properties are important for multifunctional devices due to their potential ability of controlling magnetism via electric field, and vice versa. The recent discoveries of…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
The ability to create superlattices in van der Waals (vdW) heterostructures via moir\'e interference heralded a new era in the science and technology of two-dimensional materials. Through precise control of the twist angle, flat bands and…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Two-dimensional (2D) van der Waals (vdW) heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably…
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…
Layer-by-layer assembly of van der Waals (vdW) heterostructures underpins new discoveries in solid state physics, material science and chemistry. Despite the successes, all current 2D material (2DM) transfer techniques rely on the use of…
Electric polarization and metallicity are long believed not to coexist until the emergence of exceptionally rare material examples including the bulk polar metals and more recently two-dimensional (2D) van der Waals (vdW) materials such as…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…