相关论文: Electronic Structure and Carrier Mobilities of Twi…
The Hydrogen and Fluorine planar armchairs graphene nanoribbons (H and F AGNRs), subjected to twist deformation within fixed periodic boundary conditions, eventually morph to a helical conformations are investigated at few tractable points.…
A simple model which combines tight-binding (TB) approximation with parameters derived from first principle calculations is developed for studying the influence of edge passivation and uniaxial strain on electron effective mass of armchair…
Gaussian deformation in graphene structures exhibits an interesting effect in which flower-shaped confinement states are observed in the deformed region [Carrillo-Bastos et al., Phys. Rev. B 90 041411 (2014)]. To exploit such a deformation…
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 present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties…
We study the effects of uniaxial strains on the transport properties of the graphene nanoribbons(GNRs) connected with two metallic leads in heterojunctions, using the transfer matrix method. Two typical GNRs with zigzag and armchair…
Straintronic devices made of carbon-based materials have been pushed up due to the graphene high mechanical flexibility and the possibility of interesting changes in transport properties. Properly designed strained systems have been…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Twisted bilayer graphene (tBLG) including interlayer interaction and rotational disorder shows anomalous electron transport as a function of twist-angles (tAs). In this work, we address the electronic properties and electron transport of…
Novel physical properties have been reported recently by stacking graphene-like systems in different configurations. Here, we explore the nature of emergent localized states at the edges of twisted bilayer graphene nanoribbons. Based on an…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…
Using the non-equilibrium Green's functions formalism in a tight binding model, the spin-dependent transport in armchair graphene nanoribbon (GNR) structures controlled by a ferromagnetic gate is investigated. Beyond the oscillatory…
Graphene nanoribbons are the flimsiest material systems in the world, and they get readily distorted. Distortion by twisting, for one, is important because it couples to ribbon's electronic properties. In this Letter, using simulations with…
Graphene has shown impressive properties for nanoelectronics applications including a high mobility and a width-dependent bandgap. Use of graphene in nanoelectronics would most likey be in the form of graphene nanoribbons (GNRs) where the…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
We study the electronic properties of electrons in flat and curved zigzag graphene ribbons using a tight-binding model within the Slater Koster approximation. We find that curvature dramatically enhances the action of spin orbit effects in…
In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our…