Related papers: Tuning electronic properties in graphene quantum d…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…
The Dirac equation is solved for triangular and hexagonal graphene quantum dots for different boundary conditions in the presence of a perpendicular magnetic field. We analyze the influence of the dot size and its geometry on their energy…
We investigate theoretically the magnetic levels and optical properties of zigzag- and armchair-edged hexagonal graphene quantum dots (GQDs) utilizing the tight-binding method. A new bound edge state at zero energy appears for the zigzag…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic…
We investigate edge properties of a gapful rectangular graphene quantum dot in a staggered potential. In such a system gap states with discrete and closely spaced energy levels exist that are spatially located on the left or right zigzag…
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
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…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
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…