Graphyne is a rising two-dimensional (2D) carbon allotrope with excellent electronic properties. In this paper, theoretical calculations were performed to study the corresponding electronic properties of the oxygenated graphyne. Atomic oxygen when bound to the carbon atom of graphyne forms a stable oxide, with a much larger binding energy compared to that on graphene. Owing to the oxygen adsorp...

Single atom catalysts (SACs) are highly desirable for the effort to maximize the efficiency of metal atom use. However, the synthesis of SACs is a major challenge that largely depends on finding an appropriate supporting substrate to achieve a well-defined and highly dispersed single atom. This work demonstrates that, based on the density functional theory (DFT) calculation, graphyne is a good ...

The health risk associated with high cholesterol levels in the human body has motivated intensive efforts to lower them by using specialized drugs. However, little research has been performed utilizing nanomaterials to remove extra cholesterol from living tissues. Graphyne, a 2D lattice of spand sp-hybridized carbons similar to graphene, possesses great potential for cholesterol extraction from...

Graphyne, a two-dimensional carbon allotrope like graphene but containingdoubly and triply bonded carbon atoms, has been proven to possess amazing electronic properties as graphene. Although the electronic, optical, and mechanical properties of graphyne and graphyne nanoribbons (NRs) have been previously studied, their electron transport behaviors have not been understood. Here we report a comp...

Graphyne, a two-dimensional carbon allotrope like graphene but containing doubly and triply bonded carbon atoms, has been proven to possess amazing electronic properties as graphene. Although the electronic, optical, and mechanical properties of graphyne and graphyne nanoribbons (NRs) have been previously studied, their electron transport behaviors have not been understood. Here we report a com...

Carbon nanotubes and graphene have paved the way for the next step in the evolution of carbon materials. Among the novel forms of carbon allotropes is graphyne – a two-dimensional lattice of sp–sp-hybridized carbon atoms similar to graphene for which recent progress has been made in synthesizing dehydrobenzoannulene precursors that form subunits of graphyne. Here, we characterize the mechanical...

By performing first-principle quantum transport calculations, we studied the electronic and transport properties of zigzag α-graphyne nanoribbons in different magnetic configurations. We designed the device based on zigzag α-graphyne nanoribbon and studied the spin-dependent transport properties, whose current-voltage curves show obvious spin-polarization and conductance plateaus. The interesti...

We studied the mechanism of half-metallicity (HM) formation in transition-metal-doped conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon, determined by the ligand field splitting of d-orbitals of the transition metal atoms, the exchange splitting and the number of valence electrons. Since most of the co...

In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp² hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were ...

Two-dimensional carbon materials such as the 2D nanoweb-like graphyne membrane are promising as molecular sieves for energy and environmental applications. Based on the application of water purification - the removal of contaminants from wastewater and seawater - here we use molecular dynamics (MD) simulations to investigate the interplay between mechanical forces, filtration mechanisms, and ov...