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Hexagonal boron nitride (hBN) is a natural hyperbolic material which can also accommodate highly dispersive surface phonon-polariton modes. In this paper, we examine theoretically the mid-infrared optical properties of graphene-hBN…

The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have…

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…

In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…

We report on the investigation of periodic superstructures in twisted bilayer graphene (tBLG) van-der-Waals heterostructures, where one of the graphene layers is aligned to hexagonal boron nitride (hBN). Our theoretical simulations reveal…

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…

Hexagonal boron nitride (hBN) has emerged as a promising two-dimensional (2D) material for many applications in photonics. Although its linear and nonlinear optical properties have been extensively studied, its interaction with…

The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…

Hexagonal boron nitride (h-BN) is a prominent member in the growing family of two-dimensional materials with potential applications ranging from being an atomically smooth support for other 2D materials to templating growth of molecular…

We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…

This study explores the world of across-layer sliding ferroelectricity in multilayer hexagonal boron nitride (hBN) and gallium nitride (hGaN), aiming to control out-of-plane polarization. By investigating the effects of sliding single or…

Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…

We theoretically investigate the electronic structures of moir\'{e} superlattices arising in monolayer / bilayer graphene stacked on hexagonal boron nitride (hBN) in presence and absence of magnetic field. We develop an effective continuum…

Vertical and lateral heterogeneous structures of two-dimensional (2D) materials have paved the way for pioneering studies on the physics and applications of 2D materials. A hybridized hexagonal boron nitride (h-BN) and graphene lateral…

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…

We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…

Hexagonal boron nitride (h-BN) is an important insulating substrate for two-dimensional (2D) heterostructure devices and possesses high dielectric strength comparable to SiO2. Here, we report two clear differences in their physical…

Hexagonal boron nitride (h-BN) is a brittle ceramic with a layered structure, however, recent experiments have suggested that inter-layer structural engineering could be key to new structural and functional properties. Here we report the…

We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying size and distribution. By increasing the hBN grain density…

Interlayer electron transport through a graphene / hexagonal boron-nitride (h-BN) / graphene heterostructure is strongly affected by the misorientation angle $\theta$ of the h-BN with respect to the graphene layers with different physical…