Related papers: A potential superhard carbon allotrope: T5-carbon
Original carbon allotropes, orthorhombic C8, C10, C12 and C14 presenting mixed sp2 and sp3 carbon hybridizations exhibiting ethene like and propadiene like embedded units are proposed from crystal chemistry and calculations within the…
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…
We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) planar T-carbon's optical and electrical properties can be…
Recently, superconductivity in PuCoGa5 was discovered. It has the same crystal structure as CeMIn5(M=Ir, Co, Rh). The electron correlation in PuCoGa5 is estimated to be weak compared with CeMIn5, and the filling number of electrons is…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
Diamond has outstanding physical properties: the hardest known material, a wide band gap, the highest thermal conductivity, and a very high Debye temperature. In 2004, Ekimov et al. discovered that heavily boron-doped (B-doped) diamond…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Owing to extremely large band gap of 5.5 eV and high thermal conductivity, diamond is recognized as the most important semiconductor. The superconductivity of polycrystalline diamond has always been reported, but there are also many…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
More than thirty years ago, carbon nitrides featuring 3D frameworks of tetrahedral CN4 units were identified as one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. Since…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
In this work, we study thermal conductivity (k) of BC5, an ultra-hard diamondlike semiconductor material, using first-principles computations and analyze the effect of both isotopic disorder as well as length scale dependence. k of…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
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…
Compared to traditional superhard materials with high electron density and strong covalent bonds, alloy materials mainly composed of metallic bonding structures typically have great toughness and lower hardness. Breaking through the limits…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that are confirmed to possess 2D allotropes, named borophenes. In…
In recent years, researchers have manifested their interest in the two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the…