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Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
We present theoretical results based on mean-field and exact many-body approaches showing that in bilayer triangular graphene quantum dots with zigzag edges the magnetism can be controlled by an external vertical electric-field. We…
We investigate the fine structure of the edge states energy spectrum for zigzag and armchair ribbons of graphene in a strong magnetic field. At low energy, the spectra can be described by an effective Schrodinger Hamiltonian with a double…
We explore possible ways to manipulate the intrinsic edge magnetism in hexagonal graphene nanoflake with zigzag edges, using density functional theory supplemented with on-site Coulomb interaction. The effect of carrier doping, chemical…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
We report on the fabrication and characterization of etched graphene quantum dots (QDs) on hexagonal boron nitride (hBN) and SiO2 with different island diameters. We perform a statistical analysis of Coulomb peak spacings over a wide energy…
We investigate the quality of hydrogen plasma defined graphene edges by Raman spectroscopy, atomic resolution AFM and low temperature electronic transport measurements. The exposure of graphite samples to a remote hydrogen plasma leads to…
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…
In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…
We analyse the electronic and optical properties of graphene quantum dots (GQD) using accurate \textit{ab initio} many-body $GW$ and Bethe-Salpeter calculations. We show that most pristine GQD, including structures with irregular shapes,…
We investigate the electrostatic confinement of charge carriers in a gapped graphene quantum dot in the presence of a magnetic flux. The circular quantum dot is defined by an electrostatic gate potential delimited in an infinite graphene…
Electronic properties of quantum dots (QDs) depend sensitively on their parent materials. Therefore, confined electronic states in graphene QDs (GQDs) of monolayer and Bernal-stacked bilayer graphene are quite different. Twisted bilayer…
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…
The effects of substrate on electronic and optical properties of triangular and hexagonal graphene nanoflakes with armchair edges are investigated by using a configuration interaction approach beyond double excitation scheme. The…
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…
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen…
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene, due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states…
We present time-dependent density functional theory (TDDFT) calculations of fluorescence emission energies for 284 distinct graphene quantum dots (GQDs) of varying shapes (square, hexagonal, and amorphous) and sizes ($\sim$1-2 nm). These…
Electronic and magnetic properties of ribbon-shaped nanographite systems with zigzag and armchair edges in a magnetic field are investigated by using a tight binding model. One of the most remarkable features of these systems is the…
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…