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Recent experimental findings and theoretical predictions suggest that nitrogen-doped CVD-grown graphene may give rise to electronic band gaps due to impurity distributions which favour segregation on a single sublattice. Here we demonstrate…
Bottom-up synthesized graphene nanoribbons (GNRs) are quantum materials that can be structured with atomic precision, providing unprecedented control over their physical properties. Accessing the intrinsic functionality of GNRs for quantum…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
The Acoustomagnetoelectric Effect (AME) in Graphene Nanoribbon (GNR) was theoretically studied using the Boltzmann kinetic equation. On open circuit, the general formular for Surface Acoustomagnetoelectric field ($\vec{E}_{SAME}$) in GNR…
Using a combination of accurate density-functional theory and a nonequilibrium Green function's method, we calculate the ballistic thermal conductance characteristics of tensile-strained armchair (AGNR) and zigzag (ZGNR) edge graphene…
We investigate from first principles the optoelectronic properties of nanometer-sized armchair graphene nanoribbons (GNRs). We show that many-body effects are essential to correctly describe both energy gaps and optical response. As a…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
We study the conductance through two types of graphene nanostructures: nanoribbon junctions in which the width changes from wide to narrow, and curved nanoribbons. In the wide-narrow structures, substantial reflection occurs from the…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
We study the chaotic dynamics of graphene structures, considering both a periodic, defect free, graphene sheet and graphene nanoribbons (GNRs) of various widths. By numerically calculating the maximum Lyapunov exponent, we quantify the…
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…
The magnetic properties of graphene-related materials and in particular the spin-polarised edge states predicted for pristine graphene nanoribbons (GNRs) with certain edge geometries have received much attention recently due to a range of…
Here we present a flexible strategy to realize robust nanomaterials exhibiting valence electronic structures whose fundamental physics is described by the SSH-Hamiltonian. These solid-state materials are realized using atomically precise…
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…
Recent progress in the on-surface synthesis of graphene nanoribbons (GNRs) has given access to atomically precise narrow GNRs with tunable electronic band gaps that makes them excellent candidates for room-temperature switching devices such…
Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…
The unusual electronic and optical properties of armchair and zigzag graphene nanoribbons (GNRs) subject to in-plane transverse electric and perpendicular magnetic fields have been systematically investigated. Our calculations were carried…
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…