Related papers: Two and One-dimensional Honeycomb Structure of Bor…
Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a three-dimensional hyperhoneycomb structure (Hp-BN), which is…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…
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…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…
Hexagonal boron nitride (h-BN) is a promising two-dimensional insulator with a large band gap and low density of charged impurities that is isostructural and isoelectronic with graphene. Here we report the chemical and atomic-scale…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
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…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Using density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…
The integrated inplane growth of two dimensional materials with similar lattices, but distinct electrical properties, could provide a promising route to achieve integrated circuitry of atomic thickness. However, fabrication of edge specific…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral…