We present the results of first principles molecular dynamics simulations of nitrogen vacancy
complexes in monolayer hexagonal boron nitride. The threshold for local structure …

The theoretical calculations indicate that the metal doped BN sheets are potential materials
to store the hydrogen and tune the band gap. The BN sheet is a nonmagnetic wide-band …

Structural, electronic and magnetic properties of adsorption of fluorine on a B x C y N z
monolayer were investigated using first-principles DFT calculations. Different fluorination …

Electron transport in graphene/h-BN lateral hybrids with rhombus and bowtie domains is
investigated. We apply non-equilibrium Green's function method under tight binding …

The relationships between open-shell characters (y) and second hyperpolarizabilities (γ) of
hexagonal graphene nanoflakes including boron nitride domains (BN–HGNFs) are …

Boron-nitride (BN) domains in graphene or graphene domains in BN monolayer offer
additional freedoms for tuning the electronic properties of these BN/C nanostructures, which …

The boron nitride (BN) nanosheet is an isostructural analog of graphene and can be viewed
as the structure that C atoms in graphene are replaced with alternating B and N. The easily …

We investigate the electronic transport properties of two types of junction based on single
polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) …

The quest for modulating the wide bandgap of a pristine h-BN sheet for device-related
applications has prompted the present study of ternary 2-dimensional sheets, h-BNC, that …

Previous calculations show that the two-dimensional (2D) silicon carbide (SiC) honeycomb
structure is a structurally stable monolayer. Following this, we investigate the electronic …