相关论文: Stable hydrogenated graphene edge types: Normal an…

Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

We study edge states in AB-stacked bilayer graphene (BLG) ribbon where the Chern number of the corresponding two-dimensional (2D) bulk Hamiltonian is zero. The existence and topological features of edge states when two layers ended with the…

We calculated row resolved density of states, charge distribution and work function of graphene's zigzag and armchair edge (either clean or terminated alternatively with H, O or OH group). The zigzag edge saturated via OH group has the…

Stacking two-dimensional layered materials such as graphene and transitional metal dichalcogenides with nonzero interlayer twist angles has recently become attractive because of the emergence of novel physical properties. Stacking of…

We report a thorough study of the reducibility of edge correlation effects in graphene to much-simplified effective models for the edge states. The latter have been used before in specially tailored geometries. By a systematic investigation…

Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first reconstruction step, formation of the first pentagon-heptagon…

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling-up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state…

Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…

Since the advent of graphene ushered the era of two-dimensional materials, many forms of hydrogenated graphene have been reported, exhibiting diverse properties ranging from a tunable band gap to ferromagnetic ordering. Patterned…

We show that the electronic structure of the low-energy bands in the small angle-twisted bilayer graphene consists of a series of semi-metallic and topological phases. In particular we are able to prove, using an approximate low-energy…

We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…

First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…

We present an atomic-resolution observation and analysis of graphene constrictions and ribbons with sub-nanometer width. Graphene membranes are studied by imaging side spherical aberration-corrected transmission electron microscopy at 80…

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,…

We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10…

We demonstrate theoretically the possibility of spinodal de-wetting in heterostructures made of light--atom liquids (hydrogen, helium, and nitrogen) deposited on suspended graphene. Extending our theory of film growth on two-dimensional…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

The present study explores the edge states in a finite-width graphene ribbon and a semi-infinite geometry subject to a perpendicular magnetic field and an in-plane electric field, applied perpendicular to a zigzag edge. To accomplish this,…

Edge states in biased bilayer graphene in a magnetic field are studied within the four-band continuum model. The analysis is done for the semi-infinite graphene plane and for the graphene ribbon of a finite width, in the cases of zigzag and…