Related papers: Edge-functionalization of armchair graphene nanori…
We investigate the functionalization of functional groups to graphene nanoribbons with zigzag and armchair edges using first principles calculations. We find that the formation energy for the configuration of the functional groups…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it…
We have elaborately studied the electronic structure of 555-777 divacancy (DV) defected armchair edged graphene nanoribbon (AGNR) and transport properties of AGNR based two-terminal device constructed with one defected electrode and one N…
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…
Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…
Based on first-principles density-functional theory calculations, we present a comparative study of the elec- tronic structures of ultranarrow zigzag graphene nanoribbons (ZGNRs) embedded in hexagonal boron nitride (BN) sheet and fully…
Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…
The electronic, optical and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through bottom-up fabrication based on molecular precursors. This approach…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
It is well-known that ferromagnetism can be realized along the zigzag graphene nanoribbon edges, but the armchair graphene nanoribbon edges (AGNEs) are nonmagnetic. Here, we achieve Heisenberg antiferromagnetic spin chains through edge…
The conductance of metallic graphene nanoribbons (GNRs) with single defects and weak disorder at their edges is investigated in a tight-binding model. We find that a single edge defect will induce quasi-localized states and consequently…
A theoretical study of the magnetoelectronic properties of zigzag and armchair bilayer graphene nanoribbons (BGNs) is presented. Using the recursive Green's function method, we study the band structure of BGNs in uniform perpendicular…
On-surface synthesis enables the fabrication of atomically precise graphene nanoribbons (GNRs) with properties defined by their shape and edge topology. While this bottom-up approach provides unmatched control over electronic and structural…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
Graphene nanoribbons (GNRs) exhibit a broad range of physicochemical properties that critically depend on their width and edge topology. While the chemically stable GNRs with armchair edges (AGNRs) are semiconductors with width-tunable band…
Atomically precise graphene nanoribbons are a promising emerging class of designer quantum materials with electronic properties that are tunable by chemical design. However, many challenges remain in the device integration of these…
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…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…