Higher-order topological phases and real are two emerging topics in states of matter, which have been attracting considerable research interest. However, it remains a challenge to find realistic materials that can realize these exotic phases. Here, based on first-principles calculations theoretical analysis, we identify graphyne, the representative graphyne-family carbon allotropes, as two-dime...

Despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. Especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. Hence, this article descr...

With the help of density functional theory (DFT) approach the electronic properties of Al and Si doped (2, 2) graphyne nanotube (GNT) has been investigated. We have chosen two doping positions. In one situation we have replaced one carbon atom by Al/Si atom in the chain position of the GNT and in other case we have substituted the carbon atom in the hexagonal ring by Al/Si atom. The result of t...

The family of graphynes, novel two-dimensional semiconductors with various and fascinating chemical physical properties, has attracted great interest from both science industry. Currently, the focus graphynes is on graphdiyne, or graphyne-2. In this work, we systematically study effect acetylene, i.e., carbon-carbon triple bond, links electronic optical properties a series (graphyne-n, where n ...

α-Graphyne, a carbon-expanded version of graphene ('carbo-graphene') that was recently evidenced as an alternative zero-gap semiconductor, remains a theoretical material. Nevertheless, using specific synthesis methods, molecular units of α-graphyne ('carbo-benzene' macrocycles) can be inserted between two anilinyl (4-NH2-C6H4)-anchoring groups that allow these fragments to form molecular juncti...

despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

Graphene’s success has led to the theoretical prediction and experimental synthesis of various 2D carbon-based allotropes. To explore mechanical, structural, electronic, optical properties 8-16-4 graphyne, we employed density functional theory using GGA/PBE approach, ab initio molecular dynamics (AIMD), classical reactive simulations. Our AIMD results indicate that this material demonstrates ex...