Using first-principles calculations, we show that the band gap and electron effective mass
(EEM) of graphene/boron nitride heterobilayers (C/BN HBLs) can be modulated effectively …

We investigate band gap tuning of bilayer graphene between hexagonal boron nitride
sheets, by external electric fields. Using density functional theory, we show that the gap is …

We use a tight-binding approach and density functional theory calculations to study the band
structure of graphene/hexagonal boron nitride bilayer system in the most stable …

The electronic properties of a graphene–boron nitride (G/BN) bilayer have been carefully
investigated by first-principles calculations. We find that the energy gap of graphene is …

Research on in‐plane and vertically‐stacked heterostructures of graphene and hexagonal
boron nitride (h‐BN) have attracted intense attentions for energy band engineering and …

Opening a tunable and sizable band gap in single-layer graphene (SLG) without degrading
its structural integrity and carrier mobility is a significant challenge. Using density functional …

Hexagonal boron nitride (hBN), a remarkable material with a two-dimensional atomic crystal
structure, has the potential to fabricate heterostructures with unusual properties. We perform …

First-principles calculations have been used to investigate the structural and electronic
properties of graphene supported on functionalized hexagonal boron nitride (h-BN) with …

First-principles calculations based on density functional theory are performed on
graphene/BN and BN bilayers to investigate the effect of the strain on their energy gaps. For …

We present an ab initio density functional theory (DFT)-based study of h-BN domain size
effect on band gap of mono-layer h-BNC heterostructure modeled as (B3N3) x (C6) 1− x …