相关论文: Novel Two-dimensional SiC2 Sheet with Full Pentago…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
Pentagon is one of the most beautiful geometric structures in nature, but it is rarely seen simply because five-fold symmetry is mathematically forbidden in a 2D or 3D periodic lattices. Fortunately, pentagon as a structural element is…
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…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
Most two-dimensional (2D) materials experimentally studied so far have hexagons as their building blocks. Only a few exceptions, such as PdSe2, are lower in energy in pentagonal phases and exhibit pentagons as building blocks. While theory…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
By combining experimental techniques with ab-initio density functional theory calculations, we describe the Si/Ag(111) two-dimensional system in terms of a sp2-sp3 crystalline form of silicon characterized by a vertically distorted…
The band structure of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with indirect band gap of about 2.2 eV. The symmetries of the…
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…
Fabrication of atomic scale of metallic wire remains challenging. In present work, a nanoribbon with two parallel symmetric metallic and magnetic edges was designed from semiconductive monolayer PtS2 by employing first-principles…
The long theorized two-dimensional allotrope of SiC has remained elusive amid the exploration of graphenelike honeycomb structured monolayers. It is anticipated to possess a large direct band gap (2.5 eV), ambient stability, and chemical…
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…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…