Related papers: Third nearest neighbor parameterized tight biding …
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…
Motivated by the recent synthesis of single layer TiSe2 , we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair- edged nanoribbons of this material.…
By using analytical solution of a tight-binding model for armchair nanoribbons, it is confirmed that the solution represents the standing wave formed by intervalley scattering and that pseudospin is invariant under the scattering. The phase…
We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons (AGNRs). Non-equilibrium Greens function (NEGF) with different approximations of…
Finite size armchair graphene nanoribbons (GNR) of different families are theoretically studied using the Hubbard model in both mean-field and GW approximations, including spin correlation effects. It is shown that correlation primarily…
We study the electron transport through a graphene nanoribbon-superconductor junction. Both zigzag and armchair edge graphene nanoribbons are considered, and the effects of the magnetic field and disorder on the transport property are…
This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface…
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…
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…
The development of two-dimensional materials has resulted in a diverse range of novel, high-quality compounds with increasing complexity. A key requirement for a comprehensive quantitative theory is the accurate determination of these…
We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$…
Here we present a flexible strategy to realize robust nanomaterials exhibiting valence electronic structures whose fundamental physics is described by the SSH-Hamiltonian. These solid-state materials are realized using atomically precise…
This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the \emph{ab initio} band structure. The transport properties of…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
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…
We present an analytical tight-binding theory of the optical properties of graphene nanoribbons with zigzag edges. Applying the transfer matrix technique to the nearest-neighbor tight-binding Hamiltonian, we derive analytical expressions…
We study the quasi-bound state and the transport properties in the T-shaped graphene nanoribbon consisting of a metallic armchair-edge ribbon connecting to a zigzag-edge sidearm. We systematically study the condition under which there are…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
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…
Graphene has been shown to exhibit a nonlinear response due to its unique band structure. In this paper, we study the terahertz (THz) response metallic armchair graphene nanoribbons, specifically current density and Rabi oscillations beyond…