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Hydrogen, a simple and magic element, has attracted increasing attention for its effective incorporation within solids and powerful manipulation of electronic states. Here, we show that hydrogenation tackles common problems in…

Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…

Graphene as a two-dimensional (2D) topological Dirac semimetal has attracted much attention for its outstanding properties and potential applications. However, three-dimensional (3D) topological semimetals for carbon materials are still…

Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…

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…

It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio…

While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…

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 propose a new band engineering scheme on the biphenylene network, a newly synthesized carbon allotrope. First, we investigate the mechanism for the appearance of type II Dirac fermion in a pristine biphenylene network. We show that the…

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…

In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…

Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, due to their tunable diameter values and large accessible surface area. They have been successfully synthesized from different…

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…

The interband optical absorption of linearly polarised light by two-dimensional (2D) semimetals hosting tilted and anisotropic Dirac cones in the bandstructure is analysed theoretically. Super-critically tilted (type-II) Dirac cones are…

Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be possible. Ta2Se3 monolayer is demonstrated to support two…

Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…

Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…

Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…

The extraordinary electronic properties of Dirac materials, the two-dimensional partners of Weyl semimetals, arise from the linear crossings in their band structure. When the dispersion around the Dirac points is tilted, the emergence of…