Related papers: Orientation and strain modulated electronic struct…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous \emph{ab-initio} calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking…
It is difficult to completely eliminate disorder during the fabrication of graphene-based nanodevices. From a simulation perspective, it is straightforward to determine the electronic transport properties of disordered devices if complete…
We report a first-principles study of the electronic structure of functionalized graphene nano-ribbon (aGNRs-f) by organic functional group (CH2C6H5) and find that CH2C6H5 functionalized group does not produce any electronic states in the…
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)…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
We study the band structure and transport property of a zigzag silicene nanoribbon when the electric fields are applied to the edges. It is found that a band bending could be induced and controlled by the antisymmetric edge fields, which…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…
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…
Zigzag graphene nanoribbons can have magnetic ground states with ferromagnetic, antiferromagnetic, or canted configurations, depending on carrier density. We show that an electric field directed across the ribbon alters the magnetic state,…
There has been tremendous interest in manipulating electron and hole-spin states in low-dimensional structures for electronic and spintronic applications. We study the edge magnetic coupling and anisotropy in zigzag stanene nanoribbons, by…
A theoretical study of the transport properties of zigzag and armchair graphene nanoribbons with a magnetic barrier on top is presented. The magnetic barrier modifies the energy spectrum of the nanoribbons locally, which results in an…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Graphene nanoribbons and constrictions are envisaged as fundamental components of future carbon-based nanoelectronic and spintronic devices. At nanoscale, electronic effects in these devices depend heavily on the dimensions of the active…
The unusual electronic and optical properties of armchair and zigzag graphene nanoribbons (GNRs) subject to in-plane transverse electric and perpendicular magnetic fields have been systematically investigated. Our calculations were carried…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
We study the conductance through two types of graphene nanostructures: nanoribbon junctions in which the width changes from wide to narrow, and curved nanoribbons. In the wide-narrow structures, substantial reflection occurs from the…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
The impact of uni-axial compressive and tensile strain and diameter on the electronic band structure of indium arsenide (InAs) nanowires (NWs) is investigated using first principles calculations. Effective masses and band gaps are extracted…