Routes to identification of intrinsic twist in helical MoS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>nanotubes by electron diffraction and annular dark-field scanning transmission electron microscopy imaging

Mittal, Anudha; Zhang, Dong-Bo; Teresi, Claire; Dumitrică, Traian; Mkhoyan, K. Andre

doi:10.1103/physrevb.84.153401

Cited by 10 publications

(5 citation statements)

References 42 publications

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“…Single-walled MoS 2 NTs can be classified as chiral nanotubs, armchair nanotubes (ANTs) and zigzag nanotubes (ZNTs) 30 31 based on their chiral vectors, as shown in Fig. 1 .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Xiao

Long

et al. 2014

Sci Rep

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We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS2 nanotubes using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is shown that armchair nanotubes are indirect bandgap semiconductors, while zigzag nanotubes are direct ones. The band gaps of single-walled MoS2 nanotubes are along with the augment of their diameters. For armchair nanotubes (5 ≤ Na ≤ 14), the hole mobility raise from 98.62 ~ 740.93 cm2V−1s−1 at room temperature, which is about six times of the electron mobility. For zigzag nanotubes (9 ≤ Na ≤ 15), the hole mobility is 56.61 ~ 91.32 cm2V−1s−1 at room temperature, which is about half of the electron mobility.

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“…Single-walled MoS 2 NTs can be classified as chiral nanotubs, armchair nanotubes (ANTs) and zigzag nanotubes (ZNTs) 30 31 based on their chiral vectors, as shown in Fig. 1 .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Xiao

Long

et al. 2014

Sci Rep

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“…Twisting shifts the heights of these lines: the results are listed in Table . This can be used to determine the intrinsic twist, as reported simulations indicate that the shifts can be identified experimentally …”

Section: Diffractionmentioning

confidence: 96%

Symmetry‐based Study of MoS₂ and WS₂ Nanotubes

Damnjanović

Vuković

Milošević

2016

Israel Journal of Chemistry

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The symmetry‐based study of MS2 (M=Mo, W) single‐wall nanotubes (SWNTs) is reviewed. First, the structure and symmetry of MS2 NTs is determined. Then, conserved quantum numbers and general forms of potentials are derived. The valence force‐field method implemented into the POLSym code is used to calculate phonon dispersions. Phonons characterized by a zero angular‐momentum quantum number are studied in detail. The functional dependence of the frequency of rigid layer modes on NT diameter and chirality are found, and Raman‐ and infrared‐active modes are singled out. Electronic band structure calculations are performed by the symmetry‐based density functional tight‐binding (DFTB) method. Changes in the band‐gap type and size with NT chirality and diameter are evaluated. Optical absorption spectra of individual NTs are calculated using DFTB wave functions for exact transition matrix element calculations. Diffraction patterns of MS2 are predicted and NT characterization by different diffraction methods is discussed.

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“…The simulated beam has a full-width half-maximum (FWHM) of approximately 1 Å , which corresponds to a probe size slightly larger than that experimentally demonstrated at this energy. This value is selected as the average between referenced values of 0.071 Å for sulfur 48 and 0.078 Å for silicon. 2 The slice thickness was set as 2 Å .…”

Section: Adf-stem Image Simulation Parametersmentioning

confidence: 99%

Atomic and electronic structure of exfoliated black phosphorus

Topsakal

Low

et al. 2015

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [ Sb 7 S 8 Br 2 ] ( AlCl 4 ) 3 Appl. Phys. Lett. 98, 201903 (2011); 10.1063/1.3583674Structural characterization and electron-energy-loss spectroscopic study of pulsed laser deposited Li Nb O 3 films on a -sapphire Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO 3 or H 3 PO 3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

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Routes to identification of intrinsic twist in helical MoS2nanotubes by electron diffraction and annular dark-field scanning transmission electron microscopy imaging

Cited by 10 publications

References 42 publications

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Symmetry‐based Study of MoS₂ and WS₂ Nanotubes

Atomic and electronic structure of exfoliated black phosphorus

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Routes to identification of intrinsic twist in helical MoS2nanotubes by electron diffraction and annular dark-field scanning transmission electron microscopy imaging

Cited by 10 publications

References 42 publications

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Symmetry‐based Study of MoS2 and WS2 Nanotubes

Atomic and electronic structure of exfoliated black phosphorus

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Symmetry‐based Study of MoS₂ and WS₂ Nanotubes