相关论文: PAI-graphene: a new topological semimetallic two-d…

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…

Extending the Dirac physics of two-dimensional (2D) graphene into three dimensions (3D) carbon allotropes with higher-dimensional band degeneracies remains a central challenge in topological materials science. Here, we propose a general…

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…

Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in…

Carbon allotropes have a large family of materials with varieties of crystal structures and properties and can realize different topological phases. Using first principles calculations, we predict a new two-dimensional (2D) carbon…

The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…

Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…

A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged…

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 $\mathrm{sp^2}$…

Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…

Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…

We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…

Using an evolutionary algorithm in combination with first-principles density functional theory calculations, we identify two-dimensional (2D) CaP$_3$ monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries…

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…

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…

We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…

Graphene and topological insulators (TI) possess two-dimensional Dirac fermions with distinct physical properties. Integrating these two Dirac materials in a single device creates interesting opportunities for exploring new physics of…

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…

At low energy, electrons in doped graphene sheets behave like massless Dirac fermions with a Fermi velocity which does not depend on carrier density. Here we show that modulating a two-dimensional electron gas with a long-wavelength…

Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it…