相关论文: Interpenetrating Graphene Networks: Three-dimensio…

We investigate the charge transport properties of planar amorphous graphene that is fully topologically disordered, in the form of sp2 three-fold coordinated networks consisting of hexagonal rings, but also including many pentagons and…

A graphene nanoribbon is a good candidate for a $(1+1)$ Chern-Simons topological insulator since it obeys particle-hole symmetry. We show that in a finite semiconducting armchair ribbon, which has two zigzag edges and two armchair edges, a…

We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…

Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…

Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…

Graphene nanostructures can be engineered with atomic precision to display customized electronic states with application in spintronics or quantum technologies. In order to take advantage of their full potential, their charge and spin state…

Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…

Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed…

Lateral heterostructures of two-dimensional materials may exhibit various intriguing emergent properties. Yet when specified to the orientationally aligned heterojunctions of zigzag graphene and hexagonal boron nitride (hBN) nanoribbons,…

The thermoelectric properties of armchair graphene nanoribbons (AGNRs) with array characteristics are investigated theoretically using the tight-binding model and Green's function technique. The AGNR structures with array characteristics…

Graphene-based papers attract particular interests recently owing to their outstanding properties, the key of which is their layer-by-layer hierarchical structures similar to the biomaterials such as bone, teeth and nacre, combining…

We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen,…

We extensively characterize the electronic structure of ultra-narrow graphene nanoribbons (GNRs) with armchair edges and zig-zag termini that have 5 carbon atoms across their width (5-AGNRs), as synthesised on Au(111). Scanning tunnelling…

Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…

Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…

As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band…

By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules…