相关论文: Catenary-like rippled biphenylene/graphene lateral…

Recently, a new two-dimensional carbon allotrope, named biphenylene network (BPN) was experimentally realized. The BPN structure is composed of four-, six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work, we…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…

The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…

Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…

We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…

Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…

A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently…

Edge states in 2D materials are vital for advancements in spintronics, quantum computing, and logic transistors. For graphene nanoribbons, it is well known that the zigzag edges can host edge states, but realization of armchair edge states…

A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…

The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…

Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

We propose a new class of semiconducting graphene-based nanostructures: hydrogenated graphene nanoripples (HGNRs), based on continuum-mechanics analysis and first principles calculations. They are formed via a two-step combinatorial…

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…

Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…

The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…

We investigate electronic transport in gapped bilayer graphene (gBLG) devices. For certain edge terminations -typically a combination of zigzag, armchair, and bearded types - we observe edge state conduction within the band gap, which is…