Related papers: Novel boron nitride polymorphs with graphite-diamo…
By means of ab initio calculations we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet which is geometrically similar to the carbon allotrope known as biphenylene carbon. The proposed…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
This paper presents for the first time the exact structures at the atomic level of two important nanomaterials, boron nitride and coronene. Both these compounds are hexagonal layer structures similar to graphene in two dimensions and to…
The corrosion of metallic surfaces poses significant challenges across industries such as petroleum, energy, and biomedical sectors, leading to structural degradation, safety risks, and substantial maintenance costs. Traditional organic and…
We demonstrate that the one-dimensional (1D) transport channels that appear in the gap when graphene nanoroads are embedded in boron-nitride (BN) sheets are more robust when they are inserted at AB/BA grain boundaries. Our conclusions are…
Besides graphite and diamond, the solid allotropes of carbon in sp2 and sp3 hybridization, the possible existence of a third allotrope based on the sp-carbon linear chain, the Carbyne, has stimulated researchers for a long time. The advent…
Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an…
Based on first-principles density-functional theory calculations, we present a comparative study of the elec- tronic structures of ultranarrow zigzag graphene nanoribbons (ZGNRs) embedded in hexagonal boron nitride (BN) sheet and fully…
Spontaneous orbital magnetism observed in twisted bilayer graphene (tBG) on nearly aligned hexagonal boron nitride (BN) substrate builds on top of the electronic structure resulting from combined G/G and G/BN double moire interfaces. Here…
Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study, based on first-principles density functional theory and…
Vertical and lateral heterogeneous structures of two-dimensional (2D) materials have paved the way for pioneering studies on the physics and applications of 2D materials. A hybridized hexagonal boron nitride (h-BN) and graphene lateral…
In recent years, the hybridization of hyperbolic van der Waals heterostructures with plasmonic two-dimensional nano-materials is one of the interesting research areas at THz frequencies due to the coupled features of the hybrid structure.…
Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…
When a crystal is subjected to a periodic potential, under certain circumstances (such as when the period of the potential is close to the crystal periodicity; the potential is strong enough, etc.) it might adjust itself to follow the…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create…
Studies of polynitrogen phases are of great interest for fundamental science and for the design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in a diamond anvil cell led to the synthesis of a polymeric…