Related papers: On the Atomic Structure of Two-Dimensional Materia…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
The discovery of a new family of high Tc materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent, for example, layers of iron tetrahedrally…
Mechanical metamaterials with engineered failure properties typically rely on periodic unit cell geometries or bespoke microstructures to achieve their unique properties. We demonstrate that intelligent use of disorder in metamaterials…
The role of interlayer bonds in the two-dimensional (2D) materials "beyond graphene" and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide…
Naturally occurring materials are often disordered, with their bulk properties being challenging to predict from the structure, due to the lack of underlying crystalline axes. In this paper, we develop a digital pipeline from…
Based on first-principles calculations, we studied the geometric configuration, stability and electronic structure of the two-dimensional Janus MoTeB2. The MoTeB2 monolayer is semimetal, and its attractive electronic structure reveals the…
In this article, we study the phenomenology of a two dimensional dilute suspension of active amphiphilic Janus particles. We analyze how the morphology of the aggregates emerging from their self-assembly depends on the strength and the…
Resistivity, specific heat and magnetic susceptibility measurements performed on SrFe2As2 samples evidence a behavior very similar to that observed in LaFeAsO and BaFe2As2 with the difference that the formation of the SDW and the lattice…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Self-assembly processes provide the means to achieve scalable and versatile metamaterials by "bottom-up" fabrication. Despite their enormous potential, especially as a platform for energy materials, self-assembled metamaterials are often…
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…
Two-dimensional (2D) materials have revolutionized all areas of development of high-performance electronic devices. In particular, the unique electronic and optical properties of II--VI semiconductor nanoplatelets have been found to be very…
The effect of geometrical frustration in a two-dimensional 1/4-filled strongly correlated electron system is studied theoretically, motivated by layered organic molecular crystals. An extended Hubbard model on the square lattice is…
Quantum dots (QDs) are nanoscale materials that exhibit unique electronic and optical properties due to quantum confinement effects, making them highly relevant for applications in catalysis, optoelectronics, and energy conversion. While…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…
As a fundamental structural feature, the symmetry of materials determines the exotic quantum properties in transition metal dichalcogenides (TMDs) with charge density wave (CDW). Breaking the inversion symmetry, the Janus structure, an…
The adhesion of two-dimensional (2D) materials to other surfaces is so far believed to be a solid-solid mechanical contact. Here, we conduct both atomistic simulations and theoretical modeling to show that there exists a reversible…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…