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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…
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and…
Searching for two-dimensional (2D) organic Dirac materials, which have more adaptable practical applications in comparing with inorganic ones, is of great significance and has been ongoing. However, only two kinds of these materials with…
As a new type of quantum matter, Dirac node line (DNL) semimetals are currently attracting widespread interest in condensed matter physics and material science. The DNL featured by a closed line consisting of linear band crossings in the…
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…
We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…
Structural-property relationship, the connection between materials' structures and their properties, is central to the materials research. Especially at reduced dimensions, novel structural motifs often generate unique physical…
Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated…
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in developing nanoscale devices. Despite the prediction of the Dirac/Weyl points in a wide variety of 2D…
Topological nodal line semimetals, a novel quantum state of materials, possess topologically nontrivial valence and conduction bands that touch at a line near the Fermi level. The exotic band structure can lead to various novel properties,…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
A new set of lattice-models based on the hexagonal $\sqrt{N}\times\sqrt{N}$ super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to realize the nontrivial isolated flat-bands. Through performing…
Several intriguing electronic phenomena and electric properties were discovered in three-dimensional Dirac nodal line semimetals (3D-DNLSM), which are, however, easy to be perturbed under strong spin-orbit coupling (SOC). While…
Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…
The enchanting Dirac fermions in graphene stimulated us to seek for other two-dimensional (2D) Dirac materials, and boron monolayers may be a good candidate. So far, a number of monolayer boron sheets have been theoretically predicted, and…
Strong band engineering in two-dimensional (2D) materials can be achieved by introducing moir\'e superlattices, leading to the emergence of various novel quantum phases with promising potential for future applications. Presented works to…
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…
We present theoretical simulations of the electronic properties of graphene-like two-dimensional (2D) carbon networks with a periodic arrangement of defect lines formed by alternating four- and eight-membered rings. These networks can be…
Three-dimensional (3D) topological Dirac semimetal is a new kind of material that has a linear energy dispersion in 3D momentum space and can be viewed as an analog of graphene. Extensive efforts have been devoted to the understanding of…