Using first principles calculations, structural, electronic and optical properties of five new 2D
boron nitride (BN) allotropes have been studied. The results exhibit that the cohesive energy …

The current work investigates a novel three-dimensional boron nitride called bulk B4N4 and
its corresponding two-dimensional monolayer B4N4 based on the first-principles of density …

Abstract Three two-dimensional (2D) single layer boron nitride sheets have been predicted
based on the first-principles calculations. These 2D boron nitride sheets are comprised of …

Two-dimensional dodecagonal boron nitride is designed via first principles calculations.
Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is …

A novel structurally stable 2D-boron nitride material, namely di-BN, is predicted by means of
the first-principles simulations. This monolayer BN system is composed of the azo (Nsingle …

Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent BN
bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which …

The electronic and optical properties of 2D hexagonal boron nitride are studied using first
principle calculations. GW and Bethe–Salpeter equation (BSE) methods are employed in …

Bulk hexagon boron nitride (h-BN) is a layered material isostructural to graphite. It has
strong planar covalent bonds but weak interactions between its basal planes. 1 It is a …

Abstract Two-dimensional (2D) materials have recently received a great deal of attention
due to their unique structures and fascinating properties, as well as their potential …

Using first principles calculations, we have designed a new polymorph for two-dimensional
(2D) III–V group materials with an orthorhombic phase, including BN, BP, BAs, AlN, AlP, and …