相关论文: Edge-functionalization of armchair graphene nanori…
We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxial strain displays a zigzag pattern, which indicates that the…
Dependency of energy bandgap (Eg) of bilayer armchair graphene nanoribbons (AGNRB) on their widths, interlayer distance (D) and edge doping concentration of boron/nitrogen is investigated using local density approximation and compare to the…
The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…
This comprehensive study investigates charge transport through the multiple end zigzag edge states of finite-size armchair graphene nanoribbons/boron nitride nanoribbons (n-AGNR/w-BNNR) junctions under a longitudinal electric field, where n…
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…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
Graphene nanoribbons (GNRs) synthesized using a bottom-up technique potentially enable future electronic devices owing to the tunable electronic structures depending on the well-defined width and edge geometry. For instance, armchair-edged…
Graphene nanoribbons (GNRs) are a novel and intriguing class of materials in the field of nanoelectronics, since their properties, solely defined by their width and edge type, are controllable with high precision directly from synthesis.…
With advanced synthetic techniques, a wide variety of well-defined graphene nano-ribbons (GNRs) can be produced with atomic precision. Hence, finding the relation between their structures and properties becomes important for the rational…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
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…
We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room…
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…
Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly…
We report a first-principles study of the electronic structure of functionalized graphene nano-ribbon (aGNRs-f) by organic functional group (CH2C6H5) and find that CH2C6H5 functionalized group does not produce any electronic states in the…
We study the transport property for armchair-edge graphene nanoribbons (AGNRs) with an adatom coupling to a semi-infinite quantum wire. Using the nonequilibrium Green's function approach with tight-binding approximation, we demonstrate that…
We present symmetry properties of the lattice vibrations of graphene nanoribbons with pure armchair (AGNR) and zigzag edges (ZGNR). In non-symmorphic nanoribbons the phonon modes at the edge of the Brillouin zone are twofold degenerate,…
We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model,…