Related papers: Special electronic structures and quantum conducti…

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…

The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…

First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N-…

A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…

We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic techniques. The electronic structure of semiconducting SWNTs…

We present {\it ab initio} and self-consistent tight-binding calculations on the band structure of single wall semiconducting carbon nanotubes with high degrees (up to 25 %) of boron substitution. Besides a lowering of the Fermi energy into…

We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…

In this work, phosphorous-doped single-walled carbon nanotubes have been synthesized by the thermal decomposition of trimethylphosphine using a high-vacuum chemical vapor deposition method. Furthermore, a modified…

Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…

Albeit difficult to access experimentally, the density of states (DOS) is a key parameter in solid state systems which governs several important phenomena including transport, magnetism, thermal, and thermoelectric properties. We study DOS…

An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…

The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…

Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…

Using density functional theory, we study physical properties of boron nitride nanotubes (BNNTs) with the substitutional carbon pair defect. We also consider the Stone-Wales (SW) rearrangement of the C-C pair defect in the BNNT. The…

In this work, we report a theoretical coupled study of the structural and phonons properties of bundled single- and double-walled carbon nanotubes (DWNTs), under hydrostatic compression. Our results confirm drastic changes in volume of…

The interaction of double wall carbon nanotubes (DWCNTs) and the conducting polymer poly(3,4-ethylenedioxythiphene/polystyrenesulfonate (PEDOT/PSS) was studied by in-situ Raman spectroelectrochemistry. The mixing of DWCNTs with PEDOT/PSS…

We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that…