相关论文: Engineering the work function of armchair graphene…

We have demonstrated the fabrication of both armchair and zigzag epitaxial graphene nanoribbon (GNR) devices on 4H-SiC using a polymer-assisted sublimation growth method. The phenomenon of terrace step formation has traditionally introduced…

The field screening effect on the electronic and field-emission properties of zigzag graphene nanoribbons (ZGNRs) has been studied using first-principles calculations. We have systematically investigated the effect of inter-ribbon distance…

We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…

The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…

We study the influence of ripple waves originating from the electromechanical effects on spin relaxation caused by electromagnetic fields in armchair and zigzag graphene nanoribbons (GNRs). By utilizing analytical expressions supported by…

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…

The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…

Strain dependence of electronic structures and work functions of both pristine and potassium doped (5,5) (armchair) and (9,0) (zigzag) carbon nanotubes (CNTs) has been thoroughly studied using first-principles calculations based on density…

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…

We investigate the impact of strain and adsorbed H adatoms on the magnetic properties of zigzag graphene nanoribbons (ZGNRs) using a combination of tight-binding and density functional theory methods for both, ferromagnetic (FM) and…

Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…

We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…

We present a first-principles calculation of the optical properties of armchair-edged graphene nanoribbons (AGNRs) with many-electron effects included. The reduced dimensionality of the AGNRs gives rise to an enhanced electron-hole binding…

Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…

Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…

The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…

In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial…

The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…