Related papers: Electronic structure of silicon-based nanostructur…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Graphene is generally considered to be a strong candidate to succeed silicon as an electronic material. However, to date, it actually has not yet demonstrated capabilities that exceed standard semiconducting materials. Currently…
We built graphene nanoflakes doped or not with $C$ atoms in the $sp^3$ hybridization or with $Si$ atoms. These nanoflakes are isolated, i.e. are not connected to any object (substrate or junction). We used a modified tight binding method to…
The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We study the effect of a structural nanoconstriction on the coherent transport properties of otherwise ideal zig-zag-edged infinitely long graphene ribbons. The electronic structure is calculated with the standard one-orbital tight-binding…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Graphene, a flat monolayer of carbon atoms tightly packed into a two-dimensional honeycomb lattice (a one atom thick graphite sheet), is presently the hottest material in nanoscience and nanotechnology. Its challenging hypothetical…
There is great interest in the study of topological insulator-based heterostructures due to expected emerging phenomena. However, a challenge of topological insulator (TI) research is the contribution of the bulk conduction to the TI…
In this work we derive an effective Hamiltonian for the surface states of a hollow topological insulator (TI) nanotube with finite width walls. Unlike a solid TI cylinder, a TI nanotube possesses both an inner as well as outer surface on…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
Armchair graphene nanoribbons are a highly promising class of semiconductors for all-carbon nanocircuitry. Here, we present a new perspective on their electronic structure from simple model Hamiltonians and $\textit{ab initio}$…
Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…
Graphene nanoelectronics potential was limited by the lack of an intrinsic bandgap[1] and attempts to tailor a bandgap either by quantum confinement or by chemical functionalization failed to produce a semiconductor with a large enough band…
Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…