Related papers: Electronics and Optics of Graphene Nanoflakes: Edg…
The magnetic phase diagram of a ground state is studied theoretically for graphene nanoflakes of bow-tie shape and various size in external in-plane magnetic field. The tight-binding Hamiltonian supplemented with Hubbard term is used to…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
Using atomistic quantum simulation based on a tight binding model, we investigate the formation of energy gap Eg of graphene nanomesh (GNM) lattices and the transport characteristics of GNM-based electronic devices (single potential barrier…
Molecular dynamics simulations are performed to investigate edge effects on the quality factor of graphene nanoresonators with different edge configurations and of various sizes. If the periodic boundary condition is applied, very high…
Using first-principles calculations, we explore the electronic and magnetic properties of graphene nanomesh (GNM), a regular network of large vacancies, produced either by lithography or nanoimprint. When removing an equal number of A and B…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
We discuss the contribution of edge scattering to the conductance of graphene nanoribbons and nanoflakes. Using different possible types of the boundary conditions for the electron wave function at the edge, we found dependences of the…
Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekul\'e structures and electron delocalization-driven aromatic stabilization in Kekul\'e-type systems. Herein, we…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…
The effects of edge irregularity and mixed edge shapes on the characteristics of graphene nanoribbon transistors are examined by self-consistent atomistic simulations based on the non-equilibrium Green's function formalism. The minimal…
In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are not stable and undergo modifications even at temperature as…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations…
The effects of tensile strain on the current-voltage (I-V) characteristics of hydrogenated-edge armchair graphene nanoribbons (HAGNRs) are investigated by using DFT theory. The strain is introduced in two different ways related to the two…
The electronic structure of nanographene in pristine and fluorinated activated carbon fibers (ACFs) have been investigated with near-edge x-ray absorption fine structure (NEXAFS) and compared with magnetic properties we reported on…
We analyze the relevance of finite-size effects to the electronic structure of long graphene nanoribbons using a divide and conquer density functional approach. We find that for hydrogen terminated graphene nanoribbons most of the physical…