相关论文: Are fluorinated BN nanotubes n-type semiconductors…

First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits…

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…

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…

We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the…

We have theoretically investigated the thermoelectric properties of impurity-doped one-dimensional semiconductors, focusing on nitrogen-substituted (N-substituted) carbon nanotubes (CNTs), using the Kubo formula combined with a…

The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…

Boron (B)/phosphorus (P) doped single wall carbon nanotubes (B-PSWNTs) are studied by using the First- Principle method based on density function theory (DFT). Mayer bond order, band structure, electrons density and density of states are…

We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…

In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…

The elemental Nb is mainly investigated for its eminent superconducting properties. In contrary, we report of a relatively unexplored property, namely, its superior optoelectronic property in reduced dimension. We demonstrate here that…

This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…

Short channel (~80 nm) n-type single-walled carbon nanotube (SWNT) field-effect transistors (FETs) with potassium (K) doped source and drain regions and high-k gate dielectrics (ALD HfO2) are obtained. For nanotubes with diameter ~ 1.6 nm…

The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…

We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…

We studied theoretically the absorption of acoustic phonons in the hypersound regime in Fluorine modified Carbon Nanotube (F-CNT) $\Gamma_q^{F-CNT}$ and compared it to that of undoped Single Walled Nanotube (SWNT) $\Gamma_q^{SWNT}$. Per the…

High performance p- and n-type single-walled carbon nanotube (SWNT) field-effect transistors (FETs) are obtained by using high and low work function metals, Pd and Al as source/drain (S/D) electrodes respectively. Ohmic contacts made to…

We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…

Substantial progress on field effect transistors "FETs" consisting of semiconducting single wall carbon nanotubes "s-SWNTs" without detectable traces of metallic nanotubes and impurities is reported. Nearly perfect removal of metallic…

The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…