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Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform towards achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we…
The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
2D ferroelectrics with robust polarization down to atomic thicknesses provide novel building blocks for functional heterostructures. Experimental reports, however, remain scarce because of the requirement of a layered polar crystal. Here,…
In recent years, twisted bilayer systems such as bilayer graphene have attracted a great deal of attention as the twist angle introduces a degree of freedom which can be used to non-trivially modify system properties. This idea has been…
The dielectric constant of interfacial water has been predicted to be smaller than that of bulk water (= 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We…
Electronic properties of bilayer and multilayer graphene have generally been interpreted in terms of AB or Bernal stacking. However, it is known that many types of stacking defects can occur in natural and synthetic graphite; rotation of…
Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…
We study quasi-freestanding bilayer graphene on silicon carbide intercalated by calcium. The intercalation, and subsequent changes to the system, were investigated by low-energy electron diffraction, angle-resolved photoemission…
This work investigates the electronic properties of the energy spectrum of a hybrid system composed of (i) a circular quantum dot of monolayer graphene surrounded by an infinite sheet of AA-stacked bilayer graphene and (ii) a circular…
Twisted graphene bilayers develop highly localised states around AA-stacked regions for small twist angles. We show that interaction effects may induce either an antiferromagnetic (AF) and a ferromagnetic (F) polarization of said regions,…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
While the experimental progress on three dimensional topological insulators is rapid, the development of their two dimensional counterparts has been comparatively slow, despite their technological promise. The main reason is materials…
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the…
Two-dimensional confinement of lattices produces a variety of order and disorder phenomena. When the confining walls have atomic granularity, unique structural phases are expected, of relevance in nanotribology, porous materials or…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
A conversion of AA- to AB-stacking bilayer graphene (BLG) due to interlayer interaction is demonstrated. Two types of interlayer interactions, an attractive and a repulsive, between the Boron and Nitrogen dopant atoms in BLG are found. In…
Annealing of crystalline multilayers composed of two miscible elements usually causes interfacial mixing of the constituent atoms, possibly leading to the formation of binary alloys at the interfaces. Magnetron sputtered c-Ni/a-Zr…
We study the possibility of Wigner crystallization in both single- and and bi-layer graphene using a real space tight binding model. In addition to verifying our earlier prediction for single layer graphene, we predict that the bilayer…
The pattern development of multiple cracks in extremely anisotropic solids such as bilayer or multilayer two-dimensional (2D) crystals contains rich physics, which, however, remains largely unexplored. We studied crack interaction across…