Related papers: Carbon Phosphide Monolayer with Superior Carrier M…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
Two-dimensional (2D) materials with Dirac cones have been intrigued by many unique properties, i.e., the effective masses of carriers close to zero and Fermi velocity of ultrahigh, which yields a great possibility in high-performance…
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
Collective excited states form in organic two-dimensional layers through the Coulomb coupling of the molecular transition dipole moments. They manifest as characteristic strong and narrow peaks in the excitation and emission spectra that…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C$_2$N) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of…
Monolayer group-IV monochalcogenides (MX, M = Ge, Sn, Pb; X = S, Se, Te) are a family of novel two-dimensional (2D) materials that have atomic structures closely related to that of the staggered black phosphorus lattice. The structure of…
Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…
The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…
In the fast growing two-dimensional (2D) materials family, anisotropic 2D materials, with their intrinsic in-plane anisotropy, exhibit a great potential in optoelectronics. One such typical material is black phosphorus (BP), with a…
Single-atom-thick two-dimensional materials such as graphene usually have a hexagonal lattice while the square-planar lattice is uncommon in the family of two-dimensional materials. Here, we demonstrate that single-atom-thick transition…
Recently, Bafekry et al. [Appl. Phys. Lett. 119, 142102 (2021)] reported their density functional theory (DFT) results on the elastic constants of a novel C6N7 monolayer. They predicted a very soft elastic modulus of 36.29 GPa for the C6N7…
Carbon has three hybridization forms of sp-, sp2- and sp3-, and the combination of different forms can obtain different kinds of carbon allotropes, such as diamond, carbon nanotubes, fullerene, graphynes (GYs) and graphdiyne (GDY). Among…