Blue shifting of the A exciton peak in folded monolayer 1H-MoS2

The large family of layered transition-metal dichalcogenides is widely believed to constitute a second family of two-dimensional (2D) semiconducting materials that can be used to create novel devices that complement those based on graphene. In many cases these materials have shown a transition from an indirect bandgap in the bulk to a direct bandgap in monolayer systems. In this work we experimentally show that folding a 1H molybdenum disulphide (MoS2) layer results in a turbostratic stack with enhanced photoluminescence quantum yield and a significant shift to the blue by 90 meV. This is in contrast to the expected 2H-MoS2 band structure characteristics, which include an indirect gap and quenched photoluminescence. We present a theoretical explanation to the origin of this behavior in terms of exciton screening.Comment: 16 pages, 8 figure

Functionalization of carbon nanotubes using phenosafranin

The functionalization of carbon nanotubes by using phenosafranin was discussed. The self-assembly of phenosafranin (PSF) to multiwalled carbon nanotube (MWNT) was shown by using spectroscopic analysis and atomic force microscopy (AFM) phase imaging studies. It was observed that the shift in absorption spectra was associated with charge transfer of valence electrons from PSF to electron accepting sites on the MWNT. The Raman-active disorder modes were used to fingerprint PSF attachment to MWNT via defect states. A molecular topographic visual confirmation of PSF attached to the MWNT was obtained by using AFM phase imaging

Spontaneous alloying in binary metal microclusters - A molecular dynamics study -

Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features observed by Yasuda and Mori are well reproduced in our simulation. The temperature dependence and size dependence of the SA phenomena are extensively explored by examining long time dynamics. The dominant role of negative heat of solution in completing the SA is also discussed. We point out that a presence of melting surface induces the diffusion of core atoms even if they are solid-like. In other words, the {\it surface melting} at substantially low temperature plays a key role in attaining the SA.Comment: 15 pages, 12 fgures, Submitted to Phys.Rev.

Applications, composites, and devices: general discussion

Applications, composites, and devices: general discussio

Bundling up carbon nanotubes through Wigner defects

We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes. Due to the geometrical structure of a nanotube, however, this defect has a rather low formation energy, lower than the vacancy itself, suggesting that it may be one of the most important defects that are created after electron or ion irradiation. Moreover, they form a strong link between the nanotubes in bundles, increasing their shear modulus by a sizeable amount, clearly indicating its importance for the mechanical properties of nanotube bundles.Comment: 5 pages and 4 figure

Size Effects in Carbon Nanotubes

The inter-shell spacing of multi-walled carbon nanotubes was determined by analyzing the high resolution transmission electron microscopy images of these nanotubes. For the nanotubes that were studied, the inter-shell spacing ${\hat{d}_{002}}$ is found to range from 0.34 to 0.39 nm, increasing with decreasing tube diameter. A model based on the results from real space image analysis is used to explain the variation in inter-shell spacings obtained from reciprocal space periodicity analysis. The increase in inter-shell spacing with decreased nanotube diameter is attributed to the high curvature, resulting in an increased repulsive force, associated with the decreased diameter of the nanotube shells.Comment: 4 pages. RevTeX. 4 figure

Radius and chirality dependent conformation of polymer molecule at nanotube interface

Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations on CNT surface, controlled by atomic structures of CNT lattice and geometric coiling energy. PE molecules form entropy driven assembly domains, and their preferred wrapping angles around large radius CNT (40, 40) reflect the molecule configurations with energy minimums on a graphite plane. While PE molecules prefer wrapping on small radius armchair CNT (5, 5) predominantly at low temperatures, their configurations are shifted to larger wrapping angle ones on a similar radius zigzag CNT (10, 0). A nematic transformation around 280 K is identified through Landau-deGennes theory, with molecule aligning along tube axis in extended conformationsComment: 19 pages, 7 figure2, submitted to journa

Growth of carbon nanotubes on quasicrystalline alloys

We report on the synthesis of carbon nanotubes on quasicrystalline alloys. Aligned multiwalled carbon nanotubes (MWNTs) on the conducting faces of decagonal quasicrystals were synthesized using floating catalyst chemical vapor deposition. The alignment of the nanotubes was found perpendicular to the decagonal faces of the quasicrystals. A comparison between the growth and tube quality has also been made between tubes grown on various quasicrystalline and SiO2 substrates. While a significant MWNT growth was observed on decagonal quasicrystalline substrate, there was no significant growth observed on icosahedral quasicrystalline substrate. Raman spectroscopy and high resolution transmission electron microscopy (HRTEM) results show high crystalline nature of the nanotubes. Presence of continuous iron filled core in the nanotubes grown on these substrates was also observed, which is typically not seen in MWNTs grown using similar process on silicon and/or silicon dioxide substrates. The study has important implications for understanding the growth mechanism of MWNTs on conducting substrates which have potential applications as heat sinks