Molybdenum Disulphide (MoS2) is an interesting material which exists in atomically thin multilayers and can be exfoliated into monolayer or a few layers for multiple applications. It has emerged as a promising material for development of such efficient sensors. Here, we have exfoliated and decorated MoS2 flakes with novel, single phase High Entropy Alloy (HEA) nanoparticles using facile and scalable cryomilling technique, followed by sonochemical method. It is found that the decoration of HEA nanoparticles impart surface enhanced Raman scattering effect and reduction in the work function of the material from 4.9 to 4.75 eV as measured by UV photoelectron spectroscopy. This change in the work function results in a schottky barrier between the gold contact and HEA decorated MoS2 flakes as a result of drastic changes in the surface chemical non-stoichiometry. The response to hydrogen gas is studied at temperatures 30 to 100 oC and it shows unusual p-type nature due to surface adsorbed oxygen species. The nanoscale junction formed between HEA and MoS2 shows 10 times increase in the response towards hydrogen gas at 80 oC. The experimental observations are further explained with DFT simulation showing more favourable hydrogen adsorption on HEA decorated MoS2 resulting for enhanced response.
Two-dimensional molybdenum disulphide on graphene grown by chemical vapour deposition is a promising van der Waals system for applications in optoelectronics and catalysis. To extend the fundamental understanding of growth and intrinsic properties of molybdenum disulphide on graphene, molybdenum disulphide on highly oriented pyrolytic graphite is a suitable model system. Here we show, experimentally and by density-functional-theory calculations, that molybdenum disulphide flakes grow in two orientations. One of the orientations is energetically preferred, the other one is rotated by 30 degree.…
Transition metal dichalcogenides exhibit rich phase diagrams dominated by the interplay of superconductivity and charge density waves, which often result in anomalies in the electric transport properties. Here, we employ the ionic gating technique to realize a tunable, non-volatile organic ion intercalation in bulk single crystals of molybdenum disulphide (MoS$_{2}$). We demonstrate that this gate-driven organic ion intercalation induces a strong electron doping in the system without changing the pristine $2H$ crystal symmetry and triggers the emergence of a re-entrant insulator-to-metal trans…
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 2H, 1T and 1T' single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP, and ReaxFF potentials. Quantitative systematic comparison and discussion of the results obtained are reported.
The present paper deals with the systematic growth of plasmonic gold nanoparticles (Au NPs) on molybdenum disulphide (MoS$_2$) nanosheets as well as the effect of Au NPs on the optical and magnetic properties. The crystalline nature of the nanocomposites is confirmed by X-ray diffraction and transmission electron microscopic techniques. The optical properties are characterized using absorption and Raman spectroscopic techniques. The electron paramagnetic resonance technique is used to study the magnetic response of the nanocomposites. The paper attempts to gain a fundamental understanding of t…
The two-dimensional transition-metal dichalcogenides (2D TMDCs) are an intriguing platform for studying light-matter interactions because they combine the electronic properties of conventional semiconductors with the optical resonances found in organic systems. However, the coupling strengths demonstrated in strong exciton-polariton coupling remain much lower than those found in organic systems. In this paper, we take on a new approach by utilizing the large oscillator strength of the above-band gap C exciton in few-layer molybdenum disulphide ($\text{FL-MoS}_2$). We show a k-space Rabi splitt…
Thermal transport in single layer molybdenum disulfide (MoS2) is critical to advancing its applications. In this paper, we use molecular dynamics (MD) simulations with first-principles force constants to study the isotope effect on the thermal transport of single layer MoS2. Through phonon modal analysis, we found that isotopes can strongly scatter phonons with intermediate frequencies, and the scattering behavior can be radically different from that predicted by conventional scattering model based on perturbation theory (Tamura's formula). Such a discrepancy becomes smaller for low isotope co…
Atomically thin two-dimensional (2D) semiconductors such as molybdenum disulphide (MoS2) hold great promise in electrical, optical, and mechanical devices and display novel physical phenomena such as coupled spin-valley physics and the valley Hall effect. However, the electron mobility of mono- and few-layer MoS2 has so far been substantially below theoretically predicted limits, particularly at low temperature (T), which has hampered efforts to observe its intrinsic quantum transport behaviors. Potential sources of disorder and scattering include both defects such as sulfur vacancies in the M…
A plethora of different morphologies are fabricated by the self assembly of molybdenum disulphide (MoS2) exfoliated flakes with the help of Langmuir-Blodgett (LB) technique at the liquid/air interface. The MoS2 flakes are chemically exfoliated in various solvents but their stable sheet like assembly on substrate is achieved only in case of the flakes exfoliated in dimethylformamide. The density of the monolayer sheets is finely controlled by the surface pressure while the stabilization of MoS2 LB film onto the water subphase results in its self assembly into diffusion limited cluster aggregate…
We study the phonon modes in single-walled MoS$_{2}$ nanotubes via the lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from the dynamical matrix constructed by the combination of an empirical potential with the conserved helical quantum numbers $(κ, n)$. In particular, we show that the frequency ($ω$) of the radial breathing mode is inversely proportional to the tube diameter ($d$) as $ω=665.3/d$ {cm$^{-1}$}. The eigen vectors of the first twenty lowest-frequency phonon modes are illustrated. Based on these ei…
We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting empirical potential provides a good description for the energy gap and the crossover in the phonon spectrum. Using this potential, we perform classical molecular dynamics simulations to study chirality, size, and strain effects on the Young's modulus and the thermal conductivity of SLMoS2. We demonstrate the importance of the free edges on the mechanical an…
We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory…
We investigate the valley related carrier dynamics in monolayer MoS2 using helicity resolved non-degenerate ultrafast pump-probe spectroscopy at the vicinity of the high-symmetry K point under the temperature down to 78 K. Monolayer MoS2 shows remarkable transient reflection signals, in stark contrast to bilayer and bulk MoS2 due to the enhancement of many-body effect at reduced dimensionality. The helicity resolved ultrafast time-resolved result shows that the valley polarization is preserved for only several ps before scattering process makes it undistinguishable. We suggest that the dynamic…
Here, the synthesis of Molybdenum Disulphide (MoS2) flakes by means of anodic atmospheric arc discharge is reported for the first time. The vertical electrode configuration consisted of a compound anode (hollow graphite anode filled with MoS2 powder) and a solid graphite cathode placed just above of the compound anode. Arc processes were operated in pulsed mode to preferentially evaporate the powder component from the anode and to minimize Carbon ablation. Pulsed anodic arc discharges were conducted at 2 Hz and 10% duty cycle in 300 Torr of Helium with a peak current of 250-300 A and peak volt…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2) heterostructure through Density Functional Theory (DFT) simulations. Black phosphorus works as a p-type material with high mobility, mechanical flexibility, and sensitivity to number of layers. Combining it with the more electronegative material, MoS2 results in strong carrier confinement and a Type II heterostructure. Charge redistribution among the layers shifts the …
We use liquid phase exfoliation to produce dispersions of molybdenum disulphide (MoS2) nanoflakes in aqueous surfactant solutions. The chemical structures of the bile salt surfactants play a crucial role in the exfoliation and stabilization of MoS2. The resultant MoS2 dispersions are heavily enriched in single and few (<6) layer flakes with large edge to surface area ratio. We use the dispersions to fabricate free-standing polymer composite wide-band saturable absorbers to develop mode-locked and Q- switched fibre lasers, tunable from 1535-1565 and 1030-1070 nm, respectively. We attribute this…
Precise manipulation of electronic band structures of two-dimensional (2D) transition metal dichalcogenides and oxides (TMD&Os) via localised strain engineering is an exciting avenue for exploiting their unique characteristics for electronics, optoelectronics, and nanoelectromechanical systems (NEMS) applications. This work experimentally demonstrates that mechanically-induced electrical transitions can be engineered in quasi-2D molybdenum disulphide (MoS2) and molybdenum trioxide (MoO3) using an in situ electrical nanoindentation technique. It is shown that localised strains on such quasi-2D …
We detect electroluminescence in single layer molybdenum disulphide (MoS2) field-effect transistors built on transparent glass substrates. By comparing absorption, photoluminescence, and electroluminescence of the same MoS2 layer, we find that they all involve the same excited state at 1.8eV. The electroluminescence has pronounced threshold behavior and is localized at the contacts. The results show that single layer MoS2, a direct band gap semiconductor, is promising for novel optoelectronic devices, such as 2-dimensional light detectors and emitters.
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap …
Two-probe electronic transport measurements on a Molybdenum Disulphide (MoS_2) surface were performed at low temperature (30K) under ultra-high vacuum conditions. Two scanning tunneling microscope tips were precisely positioned in tunneling contact to measure the surface current-voltage characteristics. The separation between the tips is controllably varied and measured using a high resolution scanning electron microscope. The MoS_2 surface shows a surface electronic gap (E_S) of 1.4eV measured at a probe separation of 50nm. Furthermore, the two- probe resistance measured outside the electroni…
Molybdenum disulfide (MoS2) is a particularly interesting member of the family of two-dimensional (2D) materials due to its semiconducting and tunable electronic properties. Currently, the most reliable method for obtaining high-quality industrial scale amounts of 2D materials is chemical vapor deposition (CVD), which results in polycrystalline samples. As grain boundaries (GBs) are intrinsic defect lines within CVD-grown 2D materials, their atomic structure is of paramount importance. Here, through atomic-scale analysis of micrometer-long GBs, we show that covalently bound boundaries in 2D Mo…
Monolayer transition metal dichalcogenides are promising materials for photoelectronic devices. Among them, molybdenum disulphide (MoS$_2$) and tungsten disulphide (WS$_2$) are some of the best candidates due to their favorable band gap values and band edge alignments. Here we consider various perturbative corrections to the DFT electronic structure, e.g. GW, spin-orbit coupling, as well as many-body excitonic and trionic effects, and calculate accurate band gaps as a function of homogeneous strain in these materials. We show that all of these corrections are of comparable magnitudes and need …
The thermoelectric figures of merit of pristine two-dimensional materials are predicted to be significantly less than unity, making them uncompetitive as thermoelectric materials. Here we elucidate a new strategy that overcomes this limitation by creating multi-layer nanoribbons of two different materials and allowing thermal and electrical currents to flow perpendicular to their planes. To demonstrate this enhancement of thermoelectric efficiency ZT, we analyse the thermoelectric performance of monolayer molybdenum disulphide (MoS2) sandwiched between two graphene monolayers and demonstrate t…
Molybdenum disulphide, a diamagnetic layered dichalcogenide solid, is found to show magnetic ordering at room temperature when exposed to a 2 MeV proton beam. The temperature dependence of magnetization displays ferrimagnetic behavior with a Curie temperature of 895 K. A disorder mode corresponding to a zone-edge phonon and a Mo valence higher than +4, have been detected in the irradiated samples using Raman and X-ray photoelectron spectroscopy, respectively. The possible origins of long-range magnetic ordering in irradiated MoS2 samples are discussed.
Guanine-quadruplex, consisting of several stacked guanine-quartets (GQs), has emerged as an important category of novel molecular targets with applications from nanoelectronic devices to anticancer drugs. Incorporation of metal cations into GQ structure is utilized to form stable G-quadruplexes, while no other passage has been reported yet. Here we report the room temperature (RT) molecular self-assembly of extensive metal-free GQ networks on Au(111) surface. Surface defect induced by an implanted molybdenum atom within Au(111) surface is used to nucleate and stabilize the cation-free GQ netwo…
We report on the integration of monolayer molybdenum disulphide with silicon nitride microresonators assembled by visco-elastic layer transfer techniques. Evanescent coupling from the resonator mode to the monolayer is confirmed through measurements of cavity transmission. The absorption of the monolayer semiconductor flakes in this geometry is determined to be 850 dB/cm, which is larger than that of graphene and black phosphorus with the same thickness. This technique can be applied to diverse monolayer semiconductors for assembling hybrid optoelectronic devices such as photodetectors and mod…
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 c…
Van der Waals single-layer materials are characterized by an inherent extremely low bending rigidity and therefore are prone to nanoscale structural modifications due to substrate interactions. Such interactions can induce excess charge concentration, conformational ripples and residual mechanical strain. In this work, we employed spatially resolved Raman and Photoluminescence images to investigate strain and doping inhomogeneities in a single layer exfoliated Molybdenum disulphide crystal. We have found that correlations between the spectral parameters of the most prominent Raman bands A1' an…
Reconstruction of the exit wave function is an important route to interpreting high-resolution transmission electron microscopy (HRTEM) images. Here we demonstrate that convolutional neural networks can be used to reconstruct the exit wave from a short focal series of HRTEM images, with a fidelity comparable to conventional exit wave reconstruction. We use a fully convolutional neural network based on the U-Net architecture, and demonstrate that we can train it on simulated exit waves and simulated HRTEM images of graphene-supported molybdenum disulphide (an industrial desulfurization catalyst…
Monolayer molybdenum disulphide (MoS$_2$) is a promising two-dimensional (2D) material for nanoelectronic and optoelectronic applications. The large-area growth of MoS$_2$ has been demonstrated using chemical vapor deposition (CVD) in a wide range of deposition temperatures from 600 °C to 1000 °C. However, a direct comparison of growth parameters and resulting material properties has not been made so far. Here, we present a systematic experimental and theoretical investigation of optical properties of monolayer MoS$_2$ grown at different temperatures. Micro-Raman and photoluminescence (PL) stu…
Symmetry-breaking has been known to play a key role in noncentrosymmetric superconductors with strong spin-orbit-interaction (SOI). The studies, however, have been so far mainly focused on a particular type of SOI, known as Rashba SOI, whereby the electron spin is locked to its momentum at a right-angle, thereby leading to an in-planar helical spin texture. Here we discuss electric-field-induced superconductivity in molybdenum disulphide (MoS2), which exhibits a fundamentally different type of intrinsic SOI manifested by an out-of-plane Zeeman-type spin polarization of energy valleys. We find …
