相关论文: Electronic structures of defective BN nanotubes un…

We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

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),…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

Very recently, borophene has been attracting extensive and ongoing interest as the new wonder material with structural polymorphism and superior attributes, showing that the structural imperfection of line defects (LDs) occurs widely at the…

The low-energy electronic structure of metallic single-walled carbon nanotube (SWNT) in an external electric field perpendicular to the tube axis is investigated. Based on tight-binding approximation, a field-induced energy gap is found in…

Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic…

The $V_N N_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulness in a nanophotonics device. The modelling is done on both a…

The defect-mediated hexagonal boron nitride (hBN) supercell display the visible optical spectra and electronic characteristics. The defects in the hBN supercell include the atomic vacancy, antisite, antisite vacancy, and substitution of a…

The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many body perturbation theory. A single BN-sheet serves as a model for different layered BN- nanostructures and crystals. In the sheet we…

We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…

Defect centers in insulators play a critical role in creating important functionalities in materials: prototype qubits, single-photon sources, magnetic field probes, and pressure sensors. These functionalities are highly dependent on their…

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…

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…

Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies.…

The electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN sheet and find that the B3LYP band structure and energy gap…

Controlling spin current and magnetic exchange coupling by applying an electric field and achieving high spin injection efficiency at the same time in a nanostructure coupled to ferromagnetic electrodes have been the outstanding challenges…

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on…

A simple method to calculate the static electric polarization of single-walled carbon nanotube (SWNT) is obtained within the second-order perturbation approximation. The results are in agreement with the previous calculation within the…

We study the effects of a vertical electric field on the electronic band structure and transport in multilayer phosphorene and its nanoribbons. In phosphorene, at a critical value of the vertical electric field ($E_c$), the band gap closes…