Related papers: Structure-imposed electronic topology in cove-edge…
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…
In this comprehensive study, we undertake a thorough theoretical examination of the electronic subband structures within cove-edged zigzag graphene nanoribbons (CZGNRs) using the tight-binding model. These unique nanostructures arise from…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
We extensively characterize the electronic structure of ultra-narrow graphene nanoribbons (GNRs) with armchair edges and zig-zag termini that have 5 carbon atoms across their width (5-AGNRs), as synthesised on Au(111). Scanning tunnelling…
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 nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
Graphene nanoribbons (GNRs) have recently been shown by Cao, Zhao, and Louie [Cao, T.; Zhao, F.; Louie, S. G. Phys. Rev. Lett. 2017, 119, 076401] to possess distinct topological phases in general, characterized by a Z2 invariant. Cove-edged…
Recent advances in graphene nanoribbon-based research have demonstrated the controlled synthesis of chiral graphene nanoribbons (cGNR) with atomic precision using strategies of on-surface chemistry. However their electronic…
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.…
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…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
Graphene nanoribbons (GNRs) are unique quasi-one-dimensional (1D) materials that have garnered a lot of research interest in the field of topological insulators. While the topological phases exhibited by GNRs are primarily governed by their…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…
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…
We report electronic structure and electric field modulation calculations in the width direction for armchair graphene nanoribbons (acGNRs) using a semi-empirical extended Huckel theory. Important band structure parameters are computed,…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…
Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional…