Changes of the electronic structure of a (8, 0) zigzag nanotube due to doping with potassium

But'ko, V. G.; Gusev, А. А.; Shevtsova, T. N.; Pashkevich, Yu. G.

doi:10.1063/1.3075944

Cited by 8 publications

(4 citation statements)

References 23 publications

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“…11,40 The superatom states of fullerenes can be stabilized by endohedral metal atoms through the hybridization of the atomic and s-SAMO states. 13,14 Doping of CNTs with alkali atoms and only electrons compensated by uniform positive background has also been studied theoretically, 11,13,14,16,[41][42][43] and experimentally. 44 Here we calculate the effect of Na encapsulation for small-radius (8,0) CNT and BNNT, for which the most stable location of Na atoms is in the center of the tube.…”

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confidence: 99%

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Zhao

Jin

et al. 2010

Nano Lett.

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By first-principles theory we study the nearly free electron (NFE) states of carbon and boron nitride nanotubes. In addition to the well-known π bands, we found a series of one-dimensional (1D) NFE bands with on-axis spatial distributions, which resemble atomic orbitals projected onto a plane. These bands are 1D counterparts of the recently discovered superatom orbitals of 0D fullerenes. In addition to the previously reported lowest energy NFE state with the angular quantum number l = 0 corresponding to s atomic orbital character, we find higher energy NFE bands with l > 0 corresponding to the p, d, etc., orbitals. We show that these atom-like states of nanotubes originate from the many-body screening, which is responsible for the image potential of the parent two-dimensional (2D) graphene or BN sheets. With a model potential that combines the short-range exchange-correlation and the long-range Coulomb interactions, we reproduce the energies and radial wave function profiles of the NFE states from the density functional theory calculations. When the nanotube radius exceeds the radial extent on NFE states, the NFE state energies converge to those of image potential states of the parent 2D molecular sheets. To explore possible applications in molecular electronics that take advantage of the NFE properties of nanotube building blocks, we investigate the modification of NFE states by transverse electric fields, alkali metal encapsulation, and lateral and concentric nanotube dimerization.

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confidence: 99%

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Zhao

Jin

et al. 2010

Nano Lett.

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“…This transfer of electrons leads to an increase in the Fermi energy level and a shift towards the CBM. The increase in electrical conductivity due to a Fermi level shift towards the conduction band is observed in many types of materials, including semiconductors, metals, and insulators [62][63][64][65][66] . We have also estimated the formation energy ( E fe ) for each of the aforementioned defect types.…”

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confidence: 99%

Effect of oxygen vacancy and Si doping on the electrical properties of Ta2O5 in memristor characteristics

Islam,

Lee,

Ganguli

et al. 2023

Sci Rep

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The resistive switching behavior in Ta2O5 based memristors is largely controlled by the formation and annihilation of conductive filaments (CFs) that are generated by the migration of oxygen vacancies (OVs). To gain a fundamental insight on the switching characteristics, we have systematically investigated the electrical transport properties of two different Ta2O5 polymorphs ($$\epsilon$$ ϵ -Ta2O5 and λ-Ta2O5), using density functional theory calculations, and associated vacancy induced electrical conductivity using Boltzmann transport theory. The projected band structure and DOS in a few types of OVs, (two-fold (O2fV), three-fold (O3fV), interlayer (OILV), and distorted octahedral coordinated vacancies (OεV)) reveal that the presence of OILV would cause Ta2O5 to transition from a semiconductor to a metal, leading to improved electrical conductivity, whereas the other OV types only create localized mid-gap defect states within the bandgap. On studying the combined effect of OVs and Si-doping, a reduction of the formation energy and creation of defect states near the conduction band edge, is observed in Si-doped Ta2O5, and lower energy is found for the OVs near Si atoms, which would be advantageous to the uniformity of CFs produced by OVs. These findings can serve as guidance for further experimental work aimed at enhancing the uniformity and switching properties of resistance switching for Ta2O5-based memristors.

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“…Optimization of the structure significantly increases the transverse size of all the NTs and not only of those of small radius. 26,27 It is interesting to note that the radius of the "zigzag" (12,0) NTs, which is close to the radius of the (8,4) NT, remains virtually unchanged during the optimization-it only changes from 4.697 to 4.700 Å . 28 Thus, it turns out that not only the radius of the NT, but also its chirality is important for the optimization of the structure.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 94%

Structural, electronic and magnetic properties of chiral nanotubes filled with a linear chain of iron

Boutko

Gusev

Shevtsova

et al. 2014

Low Temperature Physics

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Density-functional calculations of the electronic structure of (n,n/2) chiral carbon nanotubes filled with a linear chain of Fe atoms were conducted for the first time. It was found that upon encapsulating a chain of Fe atoms, the initially semiconducting nanotubes Fe5@(4,2), Fe5@(6,3) and Fe5@(8,4) became metallic. In the case of the Fe5@(8,4) structure, only the iron chain was conductive. All the considered nanotubes maintained large energy of the magnetic anisotropy, which is characteristic for a free linear chain of iron atoms. The magnetic moment on an iron atom was found to vary nonmonotonically with increasing the chiral index n; for the Fe5@(6,3) nanotube, the magnetic moment reached that of a free linear chain of iron atoms.

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Changes of the electronic structure of a (8, 0) zigzag nanotube due to doping with potassium

Cited by 8 publications

References 23 publications

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Effect of oxygen vacancy and Si doping on the electrical properties of Ta2O5 in memristor characteristics

Structural, electronic and magnetic properties of chiral nanotubes filled with a linear chain of iron

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