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Over the past decade, graphene has emerged as a promising candidate for exploring the viscous nature of electronic flow facilitated by the availability of extremely high-quality devices employing a graphene channel encapsulated within…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding (TB) and…
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…
Zigzag edges of graphene have long been predicted to exhibit magnetic electronic state near the Fermi level, which can cause spin-related phenomena and offer unique potentials for graphene-based spintronics. However, the magnetic conduction…
We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged backbone surmounted by a periodic, triangular notched region of variable size. The…
Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…
We performed an investigation concerning bipolaron dynamics in armchair graphene nanoribbons (AGNRs) under the influence of different electric field and electron-phonon coupling regimes. By studying the response to the electric excitation,…
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…
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…
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…
The spin dependent charge transport in zigzag graphene nanoribbons (ZGNRs) has been investigated by the nonequilibrium Green's function method combined with the density functional theory at the local spin density approximation. The current…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Recent works devoted to the synthesis of artificial molecular systems with quasi-fractal geometry provide new opportunities for the experimental study of electronic properties in atomic systems of fractional dimension. There has been a…
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…
The van der Waals heterostructures of two-dimensional (2D) atomic crystals constitute a new paradigm in nanoscience. Hybrid devices of graphene with insulating 2D hexagonal boron nitride (h-BN) have emerged as promising nanoelectronic…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…