Related papers: Theory, preparation, properties and catalysis appl…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
Two-dimensional (2D) graphene-like layered semiconductors provide a new platform for materials research because of their unique mechanical, electronic and optical attributes. Their in-plane covalent bonding and dangling-bond-free surface…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
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…
Two-dimensional layered and atomically thin elemental superconductors may be key ingredients in next-generation quantum technologies, if they can be stabilized and integrated into heterostructured devices under ambient conditions. However,…
We explore ways in which the close proximity between graphene sheets and monolayers of 2D superconductors can lead to hybridization between their collective excitations. We consider heterostructures formed by combinations of graphene sheets…
In this work, we propose a new methodology for obtaining 3D carbon allotrope structures from 2D ones through topological mapping. The idea is to select a 3D target structure and 'slice' it along different structural directions, creating a…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layers, two-dimensional (2D) materials such as graphene,…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
Graphdiyne (GDY) is recognized as a compelling candidate for the fabrication of next-generation high-speed low-energy electronic devices due to its inherent p-type semiconductor characteristics. However, the development of GDY for…
Starting from a single layer of NbS$_2$ grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials Nb$_{5/3}$S$_3$-2D and Nb$_2$S$_3$-2D are created using two different pathways. Either annealing under…
Glassy carbon is a graphene-rich form of elemental carbon obtained from pyrolysis of polymers, which is composed of three-dimensionally arranged, curved graphene fragments alongside fractions of disordered carbon and voids. Pyrolysis…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
We demonstrate a bottom-up synthesis of structures similar to graphene oxide via a two dimensional polymerization. Experimental evidence and discussion are conveyed as well as a general framework for this two dimensional polymerization. The…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…