Related papers: A novel two-dimensional all-carbon Dirac node-line…
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 propose a new concept of two-dimensional (2D) Dirac semiconductor which is characterized by the emergence of fourfold degenerate band crossings near the band edge and provide a generic approach to realize this novel semiconductor in the…
Two novel two-dimensional carbon allotropes comprised of octagons and pentagons are proposed based on the first-principles calculations. The two carbon allotropes, named OPG-L and OPG-Z, are found to have distinct properties. OPG-L is…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
A sp2-sp3 hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations. The structure of HSH-carbon can be regarded as a template polymerization of [1.1.1]propellane molecules in a hexagonal lattice, as well as,…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Condensed matter systems in low dimensions exhibit emergent physics that does not exist in three dimensions. When electrons are confined to one dimension (1D), some significant electronic states appear, such as charge density wave,…
Topological semimetals, including Dirac semimetals, Weyl semimetals, and nodal line semimetals, receive enormous research interest due to their intrinsic topological nature and fascinating properties. In present work, with the help of…
Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C$_3$N$_4$, nitrogenated holey grahpene C$_2$N, polyaniline C$_3$N have…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a…
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…
The interaction between superconductivity and band topology can lead to various unconventional superconducting (SC) states, and represents a new frontier in condensed matter physics research. Recently, the transition metal dichalcogenide…
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…
Nodal line semimetals are characterized by symmetry-protected band crossing lines and are expected to exhibit nontrivial electronic properties. Connections of the multiple nodal lines, resulting in nodal nets, chains, or links, are…
Recently, the concept of topological insulators has been generalized to topological semimetals, including three-dimensional (3D) Weyl semimetals, 3D Dirac semimetals, and 3D node-line semimetals. In particular, several compounds (e.g.,…
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…
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 propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining $sp^2$ bonding in the polygon edges and $sp^3$ bonding in the polygon vertices. By first-principles calculations, four types of 3D-C…