相关论文: On Using Non-Kekule' Triangular Graphene Quantum D…
Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical…
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…
With recent advances in strain-engineering technology of graphene and 2D materials, graphene quantum dots (QDs) defined by the strain-induced pseudo-magnetic fields (PMFs) have been of interest, with the feasibility of tunable graphene…
On the basis of first-principles calculations and the special displacement method, we demonstrate the quantum confinement scaling law of the phonon-induced gap renormalization of graphene quantum dots (GQDs). We employ zigzag-edged GQDs…
Graphene quantum dots (GQDs) can exhibit a range of spectacular phenomena such as the Klein-tunneling-induced quasibound states1-6 and Berry-phase-tuned energy spectra7-15. According to previous studies, all these interesting quantum…
Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…
Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant…
We calculate the optical properties of atomic-sized core-shell graphene - boron nitride nanoflakes with triangular shaped crossection using the density functional theory. The optical properties can be tuned by using different sizes and…
The layer stacking morphology in nanocarbons is paramount for achieving new properties and outperforming applications. Here, we demonstrate that graphene quantum dots (GQDs) retain crystallinity and a stacking structure from CVD graphene…
In this paper, we perform a systematic study on the electronic, magnetic, and transport properties of the hexagonal graphene quantum dots (GQDs) with armchair edges in the presence of a charged impurity using two different configurations:…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Recently, transition metal dichalcogenides (TMDCs) semiconductors have been utilized for investigating quantum phenomena because of their unique band structures and novel electronic properties. In a quantum dot (QD), electrons are confined…
Quantum dots connected to larger systems containing a continuum of states like charge reservoirs allow the theoretical study of many-body effects such as the Coulomb blockade and the Kondo effect. Here, we analyze the nonequilibrium Kondo…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
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…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
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…
We investigate the electronic properties of a graphene and $\alpha$-ruthenium trichloride (hereafter RuCl$_3$) heterostructure, using a combination of experimental and theoretical techniques. RuCl$_3$ is a Mott insulator and a Kitaev…