Related papers: Carbon-Rich Carbon Nitride Monolayers with Dirac C…
It is well known that a single Dirac cone at high-symmetry point (HSP) of a Brillouin zone, akin to the one in graphenes' band structure, can not appear as the only quasiparticle at the Fermi level in two-dimensional (2D), non-magnetic…
Cohesive energies, energy-volume equations of states EOS, electron localization ELF maps, elastic constants, and band structures are reported for original octacarbon C8 three dimensional 3D and two-dimensional 2D chemical systems based on…
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.…
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…
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 measured Coulomb drag between an individual single-walled carbon nanotube (SWNT) as a one-dimensional (1D) conductor and the two-dimensional (2D) conductor monolayer graphene, separated by a few-atom-thick boron nitride layer. The…
The electronic properties of one- and two-dimensional biphenylene-based systems, such as nanoribbons and bilayers, are studied within a unified approach. Besides the bilayer with direct (AA) stacking, we present two additional symmetric…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
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…
Stimulated by the success of graphene and its emerging Dirac physics, the quest for versatile and tunable electronic properties in atomically thin systems has led to the discovery of various chemical classes of 2D compounds. In particular,…
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…
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…
Honeycomb structures of group IV elements can host massless Dirac fermions with non-trivial Berry phases. Their potential for electronic applications has attracted great interest and spurred a broad search for new Dirac materials especially…
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered materials with cationic layers separated by 2D confined…
The interface between two-dimensional (2D) crystals often forms a Moire superstructure that imposes a new periodicity, which is a key element in realizing complex electronic phases as evidenced in twisted bilayer graphene. A combined angle…
Two-dimensional (2D) magnets have great potentials for applications in next-generation information devices. Since the recent experimental discovery of intrinsic 2D magnetism in monolayer CrI$_3$ and few-layer Cr$_2$Ge$_2$Te$_6$, intensive…
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…
Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to…
First-principles calculations on monolayer 8-{\it Pmmn} borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-{\it Pmmn} borophene is the first…
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…