Synthesis of PbI<sub>2</sub> Single‐Layered Inorganic Nanotubes Encapsulated Within Carbon Nanotubes

Cabana, Laura; Ballesteros, Belén; Batista, Eudar; Magén, Cesar; Arenal, Raúl; Oró‐Solé, Judith; Rurali, Riccardo; Tobias, Gerard

doi:10.1002/adma.201305169

Cited by 59 publications

(70 citation statements)

References 55 publications

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“…The long range van der Waals (vdW) interaction between monolayer PbI2 and Graphene is accounted by zero damping DFT-D3 method of Grimme. the distance between top and bottom I-Pb atom layers are 4.66 Հ and 3.72 Հ respectively, which are in good agreement with the experimental bulk values 39 . 1 (a) and (b), respectively).…”

Section: Methodssupporting

confidence: 89%

“…Carbon nanotube encapsulated within single layer PbI 2 nanotube has been fabricated in most recent experiment 39. have shown that the combination of highly conductive graphene and optically active molybdenum disulphide (MoS 2 ) into a new family of 2D van der Waals (vdW) hetero-structure can photo-excite electron-hole pairs within MoS 2 's band-gap, allowing achieving enhanced photocurrent in the visible light region.…”

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confidence: 99%

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Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

et al. 2015

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Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI2). The stability of PbI2 monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin-orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI2 van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI2. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.

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Section: Methodssupporting

confidence: 89%

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confidence: 99%

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

et al. 2015

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“…The etching occurred only at the interface between the iron nanoparticles and the nanotubes. Steam purified carbon nanotubes are being employed for a wide range of applications such as lithium-ion batteries [26], supercapacitors [27,28], ceramic composites [29], templated growth of novel structures [30], biomedical applications [31,32] or even for the formation of graphene by unzipping steam purified nanotubes [28]. Furthermore, initial studies reveal that short SWCNTs can be obtained after prolonged steam treatment [23].…”

Section: Introductionmentioning

confidence: 99%

The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes

Cabana

Kepić

et al. 2015

Carbon

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Please cite this article as: Cabana, L., Ke, X., Kepić, D., Oro-Solé, J., Tobías-Rossell, E., Tendeloo, G.V., Tobias, G., The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes, Carbon (2015), doi: http://dx. AbstractPurification and shortening of carbon nanotubes have attracted a great deal of attention to increase the biocompatibility and performance of the material in several applications.Steam treatment has been employed to afford both purification and shortening of multiwalled carbon nanotubes (MWCNTs). Steam removes the amorphous carbon and the graphitic particles that sheath catalytic nanoparticles, facilitating their removal by a subsequent acidic wash. The amount of metal impurities can be reduced in this manner below 0.01 wt.%. The length distribution of MWCNTs after different steam treatment times (from 1 h to 15 h) was assessed by box plot analysis of the electron microscopy data. Samples with a median length of 0.57 µm have been prepared with the reported methodology whilst preserving the integrity of the tubular wall structure.

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“…Inspired by most recent experiment on a van der Waals nanohybrid between lead iodide (PbI 2 ) and carbon nanotube, we have carried out systematic DFT studies on a 2D graphene/PbI 2 van der Waals heterostructure and revealed a significant red‐shift compared with the pure PbI 2 nanosheet as shown in Figure (a) . The approach was then extended to 2D bismuth iodide (BiI 3 ), an experimentally unexplored 2D material.…”

Section: Modulating Optical Properties In 2d Van Der Waals Heterostrumentioning

confidence: 99%

In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

2016

WIREs Comput Mol Sci

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The successful isolation of single-layer graphene sheet has led to tremendous progress in the discovery of new 2D materials including boron nitride, silicene, mxene, phosphorene, and transition metal dichalcogenides. However, the practical applications based on one simple 2D material are still at very early stage. Interfacing electrically and optically active graphene with other 2D materials or crystalline substrate will form a van der Waals heterostructured nanohybrid, which is attracting growing research interest across the disciplines of physics, chemistry, and material science. Such delicate heterostructures can combine the electronic functionality from each individual 2D material, holding great promise for applications in nanoscale electronics and sustainable energy. Computational exploration of electronic functionality in 2D graphene-based van der Waals heterostructures can offer great theoretical insights and design principle that may prove profitable for experimental synthesis and device fabrications. In this review, we highlight recent progress on modeling graphene-based van der Waals nanohybrids using density functional theory-based approach. Particular emphasis will be given on the design of van der Waals heterostructured nanohybrids to modulate stability, stacking geometry, band gap, quantum spin Hall effect, electrical conductivity, optical/friction properties, chemical reactivity, Schottky barrier, carbon dioxide capture, etc. We also comment on the challenges that need to be overcome and outline some interesting research opportunities for future computational exploration of electronic functionality in 2D van der Waals heterostructures.

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Synthesis of PbI₂ Single‐Layered Inorganic Nanotubes Encapsulated Within Carbon Nanotubes

Cited by 59 publications

References 55 publications

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes

In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

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Synthesis of PbI2 Single‐Layered Inorganic Nanotubes Encapsulated Within Carbon Nanotubes

Cited by 59 publications

References 55 publications

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes

In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

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Synthesis of PbI₂ Single‐Layered Inorganic Nanotubes Encapsulated Within Carbon Nanotubes