Related papers: Electronic structures of defective BN nanotubes un…
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…
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…
Defect color centers in hexagonal boron nitride (hBN) have gained significant interest as single-photon emitters and spin qubits for applications in a wide range of quantum technologies. As the integration of these solid-state quantum…
Electron properties of Carbon nanotubes in a transverse magnetic field are studied using a model of a massless Dirac particle on a cylinder. The problem possesses supersymmetry which protects low energy states and ensures stability of the…
Precise control over the electronic and optical properties of defect centers in solid-state materials is necessary for their applications as quantum sensors, transducers, memories, and emitters. In this study, we demonstrate, from first…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
We argue that twisted graphene nanoribbons subjected to a transverse electric field can operate as a variety of nanoelectronic devices, such as tunable tunnel diodes with current-voltage characteristics controlled by the transverse field.…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
Boron nitride exhibits diverse crystal structures, predominantly a layered arrangement with strong intraplanar covalent bonds and weak interplanar van der Waals bonds. While commonly referred to as hexagonal BN (hBN), the sp$^2$-bonded BN…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
Direct measurement of local phonon dispersion in individual nanostructures can greatly advance our understanding of their electrical, thermal, and mechanical properties. However, such experimental measurements require extremely high…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
{\it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It is found that the ionic contribution to…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
Usually, in optical spectra of double-walled carbon nanotubes (DWCNTs) weak van der Waals coupling between the layers leads only to a small shift of transition energies with respect to their values in pristine single-walled nanotubes.…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…