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We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
In twisted h-BN/graphene heterostructures, the complex electronic properties of the fast-traveling electron gas in graphene are usually considered to be fully revealed. However, the randomly twisted heterostructures may also have unexpected…
This work presents an ab-initio study of a few-layers hexagonal boron nitride (hBN) and hBN-graphene heterostructure sandwiched between Ni(111) layers. The aim of this study is to understand the electron transmission process through the…
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory (local second-order Moller-Plesset perturbation theory, LMP2). Our results show that both electrostatic and London…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
Lattice reconstruction and corresponding strain accumulation play a key role in defining the electronic structure of two-dimensional moir\'e superlattices, including those of transition metal dichalcogenides (TMDs). Imaging of TMD moir\'es…
As a two-dimensional (2D) dielectric material, hexagonal boron nitride (hBN) is in high demand for applications in photonics, nonlinear optics, and nanoelectronics. Unfortunately, the high-throughput preparation of macroscopic-scale,…
We study the structural relaxation and electronic properties of a one-dimensional (1D) moir\'e system composed of a zigzag graphene nanoribbon (GNR) placed on a hexagonal boron nitride (hBN) substrate. Using an effective grid model derived…
Rhombohedral multilayer graphene hosts a rich landscape of correlated symmetry-broken phases, driven by strong interactions from its flat band edges. Aligning to hexagonal boron nitride (hBN) creates a moir\'e pattern, leading to recent…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Hexagonal boron nitride (hBN) is the supporting substrate of choice for two-dimensional material devices because it is atomically flat and chemically inert. However, due to the small size of mechanically exfoliated hBN flakes, electronic…
Controlling the size and shape of nanopores in two-dimensional materials is a key challenge in applications such as DNA sequencing, sieving, and quantum emission in artificial atoms. We here investigate experimentally and theoretically…
Moir\'e superlattices (MSL) formed in angle-aligned bilayers of van der Waals materials have become a promising platform to realize novel two-dimensional electronic states. Angle-aligned trilayer structures can form two sets of MSLs which…
We demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moire pattern. Using atomistic simulations of graphene on…
Large, high-quality layers of hexagonal boron nitride (hBN) are a prerequisite for further advancement in scientific investigation and technological utilization of this exceptional 2D material. Here we address this demand by investigating…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Boron, nitrogen and carbon are neighbors in the periodic table and can form strikingly similar twin structures-hexagonal boron nitride (hBN) and graphene-yet nanofluidic experiments demonstrate drastically different water friction on them.…
We study commensuration-driven torques and angle locking in double-moir\'e trilayer hexagonal boron nitride (hBN) and graphene heterostructures using large-scale atomistic relaxations. In twisted trilayer hBN (t3BN) homostructures,…
Atomic defects in solid-state materials are building blocks for future quantum technologies, such as quantum communication networks, computers, and sensors. Until recently, a handful of defects in a small selection of host materials have…
A recent experiment reported a large anomalous Hall effect in Magic Angle Twisted Bilayer Graphene (TBG) aligned with a hexagonal boron nitride(h-BN) substrate at $\frac{3}{4}$ filling of the conduction band. In this paper we study this…