Related papers: Interpenetrating Graphene Networks: Three-dimensio…
Searching for three-dimensional(3D) semiconducting carbon allotropes with proper bandgaps and excellent optoelectronic properties is always the chasing goal for the new emerging all-carbon optoelectronics. On the other side, 3D carbon…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
Although theoretical properties such as expressive power and over-smoothing of graph neural networks (GNN) have been extensively studied recently, its convergence property is a relatively new direction. In this paper, we investigate the…
The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and…
We theoretically investigate the stability and transport properties of topological interface states (IFs) in 9-7-9 and 15-13-15 armchair graphene nanoribbon heterostructures (AGNRHs) laterally embedded in boron nitride (BN) sheets. Two…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
After the synthesis of the carbon biphenylene network (C-BPN), research has increasingly focused on adapting elements from other groups of the periodic table to this lattice structure. In this study, the direction-dependent electronic,…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Structural manipulation at the nanoscale breaks the intrinsic correlations among different energy carrier transport properties, achieving high thermoelectric performance. However, the coupled multifunctional (phonon and electron) transport…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…
Graphynes, a class of two-dimensional carbon allotropes, exhibit exceptional electronic properties, similar to graphene, but with intrinsic band gaps, making them promising for semiconducting applications. The incorporation of acetylene…
$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk…
This work deals with the intrinsic and extrinsic properties of the graphene layers inside the graphite structure, in particular the influence of defects and interfaces. We discuss the evidence for ballistic transport found in mesoscopic…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…