Related papers: g-B3N3C: a novel two-dimensional graphite-like mat…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN…
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…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C$_3$N) and boron-carbide (BC$_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in…
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…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
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…
Monolayer-thick hexagonal boron nitride (h-BN) is grown on graphene on SiC(0001), by exposure of the graphene to borazine, (BH)3(NH)3, at 1100 C. The h-BN films form ~2-micrometer size grains with a preferred orientation of 30 degrees…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
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…
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…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
We propose a model for nanoscale supercapacitor consisting of two-dimensional insulating BN layers placed between two commensurate and metallic graphene layers. First-principles Density Functional calculations of structure optimized total…
Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C$_3$N$_4$, nitrogenated holey grahpene C$_2$N, polyaniline C$_3$N have…