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In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $\gamma$-graphyne structure, here named $A\gamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic…
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most…
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.…
We investigate the electronic properties of heterostructures based on ultrathin hexagonal boron nitride (h-BN) crystalline layers sandwiched between two layers of graphene as well as other conducting materials (graphite, gold). The tunnel…
Hexagonal boron nitride (h-BN) is a promising two-dimensional insulator with a large band gap and low density of charged impurities that is isostructural and isoelectronic with graphene. Here we report the chemical and atomic-scale…
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…
We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…
Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji et al., Sci. Adv. 6, eaba9206 (2020); Laniel et al., Phys.…
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…
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP$_2$ and C$_2$SiS. Using $ab$ $initio$ density functional theory, we have identified four stable allotropes of each ternary…
Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into…