相关论文: Emergence of Type-I and Type-II Dirac line nodes i…

Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…

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…

Graphene, a two dimensional (2D) carbon sheet, acquires many of its amazing properties from the Dirac point nature of its electronic structures with negligible spin-orbit coupling. Extending to 3D space, graphene networks with negative…

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…

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…

Recently, type-II Dirac fermions characterized by strongly titled Dirac cones have been proposed. The new fermions exhibit unique physical properties different from the type-I Dirac fermions in graphene, and thus attract tremendous…

The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…

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…

Dirac line node (DLN) semimetals are a class of topological semimetals that feature band-crossing lines in momentum space. We study the type-I and type-II classification of DLN semimetals by developing a criterion that determines the type…

We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it 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…

Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…

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…

Electronic properties of two-dimensional allotropes of carbon, such as graphene and its bilayer, multi-layer epitaxial graphene, few-layer Bernal-stacked graphene, as well as of three-dimensional bulk graphite are reviewed from the…

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…

We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…

Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…

We investigate a generalized two-dimensional Weyl Hamiltonian, which may describe the low-energy properties of mechanically deformed graphene and of the organic compound alpha-(BEDT-TTF)_2I_3 under pressure. The associated dispersion has…

We propose two novel two-dimensional topological Dirac materials, planar PtN4C2 and Pt2N8C6, which exhibit graphene-like electronic structures with linearly dispersive Dirac-cone states exactly at the Fermi level. Moreover, the Dirac cone…

Angle-resolved photoemission and X-ray diffraction experiments show that multilayer epitaxial graphene grown on the SiC(000-1) surface is a new form of carbon that is composed of effectively isolated graphene sheets. The unique rotational…