With the help of density functional theory (DFT) approach the electronic properties of Al and Si doped (2, 2) graphyne nanotube (GNT) has been investigated. We have chosen two doping positions. In one situation we have replaced one carbon atom by Al/Si atom in the chain position of the GNT and in other case we have substituted the carbon atom in the hexagonal ring by Al/Si atom. The result of t...

Microsized nanostructured silicon-carbon composite is a promising anode material for high energy Li-ion batteries. However, large-scale synthesis of high-performance nano-Si materials at a low cost still remains a significant challenge. We report a scalable low cost method to synthesize Al/Na-doped and defect-abundant Si nanorods that have excellent electrochemical performance with high first-c...

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons (BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gap energies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimized structures of the investigated BNNRs. The results indicated that the stability and g...

In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...

Void-defect is a possible origin of ferromagnetic-like feature pure carbon material. Applying density functional theory to void-defect induced graphene-nano-ribbon (GNR), detailed relationship between multiple-spin-state and structure change was studied. An equilateral triangle an initial void having six electrons distorted isosceles by re-bonding atoms. Among spin-states Sz=0/2, 2/2, 4/2 6/2, ...

Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of lowdimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties of graphene and are thus promising candidates for a wide range of nanoscience and nanotechnology applications. In this paper, the electronic and quantum transpo...

We investigate Andreev reflection in two-dimensional heterojunctions formed by a superconductor in contact with a topological insulator ribbon either possessing or breaking time-reversal symmetry. Both classes of topological insulators exhibit perfect Andreev reflection, which is robust against disorder. This is assigned to topologically protected edge states. In the time-reversal symmetric cas...