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Graphene on hBN (G/hBN) has a long period moir\'{e} superstructure owing to the lattice mismatch between two materials. Long periodic potential caused by the moir\'{e} superstructure induces modulation of electronic properties of the…

Hexagonal boron nitride (hBN), having an in-plane hexagonal structure in the sp2 arrangement of atoms, proclaims structural similarity with graphene with only a small lattice mismatch. Despite having nearly identical atomic arrangements and…

The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus…

We study the effects of a vertical electric field on the electronic band structure and transport in multilayer phosphorene and its nanoribbons. In phosphorene, at a critical value of the vertical electric field ($E_c$), the band gap closes…

Interfacial ferroelectricity emerges in heterostructures consisting of nonpolar van der Waals (vdW) layers, greatly expanding the scope of two dimensional ferroelectrics. In particular, the unconventional moire ferroelectricity observed in…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…

Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…

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…

Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or Boron atoms at the edges. A field effect…

A zigzag edge of a graphene nanoribbon supports localized zero modes, ignoring interactions. Based mainly on mean field arguments and numerical approaches, it has been suggested that interactions can produce a large magnetic moment on the…

We argue that twisted graphene nanoribbons subjected to a transverse electric field can operate as a variety of nanoelectronic devices, such as tunable tunnel diodes with current-voltage characteristics controlled by the transverse field.…

Graphene/hBN heterostructures can be considered as one of the basic building blocks for the next-generation optoelectronics mostly owing to the record-high electron mobilities. However, currently, the studies of the intrinsic optical…

Rational design of artificial lattices yields effects unavailable in simple solids, and vertical superlattices of multilayer semiconductors are already used in optical sensors and emitters. Manufacturing lateral superlattices remains a much…

Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different…

In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are…

Kane and Mele predicted that in presence of spin-orbit interaction graphene realizes the quantum spin Hall state. However, exceptionally weak intrinsic spin-orbit splitting in graphene ($\approx 10^{-5}$ eV) inhibits experimental…

We find, with the use of first-principles calculations, that a single-atom-thick boron-nitride (BN) sheet exhibits an unusual nonlinear electromechanical effect: it becomes macroscopically polarized when bent out-of-plane. The direction of…

High quality graphene nanoribbons (GNRs) grown by on-surface synthesis strategies with atomic precision can be controllably doped by inserting heteroatoms or chemical groups in the molecular precursors. Here, we study the electronic…

Hexagonal boron nitride (h-BN) is a natural hyperbolic material, for which the dielectric constants are the same in the basal plane (epsilon^t = epsilon^x = epsilon^y) but have opposite signs (epsilon^t*epsilon^z < 0) from that in the…

Recent experiments on multilayer graphene materials have discovered a plethora of correlated phases, including ferromagnetism and superconductivity, in the absence of a moir\'{e} potential. These findings pose an intriguing question of…