Band renormalization and spin polarization of MoS2 in graphene/MoS2 heterostructures

Transition metal dichalcogenides exhibit spin–orbit split bands at the K‐point that become spin polarized for broken crystal inversion symmetry. This enables simultaneous manipulation of valley and spin degrees of freedom. While the inversion symmetry is broken for monolayers, we show here that spin polarization of the MoS₂ surface may also be obtained by interfacing it with graphene, which induces a space charge region in the surface of MoS₂. Polarization induced symmetry breaking in the potential gradient of the space charge is considered to be responsible for the observed spin polarization. In addition to spin polarization we also observe a renormalization of the valence band maximum (VBM) upon interfacing of MoS₂ with graphene. The energy difference between the VBM at the Γ‐point and K‐point shifts by ～150 meV between the clean and graphene covered surface. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2

We systematically studied the thermoelectric properties of MoS2 with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region （around 1019 cm-3） for thermoelectric properties along in-plane and cross-plane directions. MoS2 in the optimal doping region has a vanishingly small anisotropy of ther- mopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity cr and electronic thermal conductivity ke arising from the anisotropic electronic scattering time. The ~ is comparable to the lattice counterpart k1 in the plane, while tq dominates over tee across the plane, The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.     

Shallow donor in natural MoS2

Using electron paramagnetic resonance and density functional theory calculations, we show that the shallow donor responsible for the n‐type conductivity in natural MoS₂ is rhenium (Re) with a typical concentration in the low 10¹⁷ cm^–3 range and the g ‐values: g_|| = 2.0274 and g_⊥ = 2.2642. In bulk MoS₂, the valley–orbit (VO) splitting and ionization energy of the Re shallow donor are determined to be ～3 meV and ～27 meV, respectively. Calculations show that the VO splitting of Re approaches the value in bulk if the number of MoS₂ layers is larger than four and increases to 97.9 meV in a monolayer. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

High pressure investigations of MoS2

MoS₂ has been studied to pressures of 50 kb (10 kb = 1 GPa) at ambient temperature. Electrical resistance measurements were made to 50 kb, and the effect of pressure on the energy gap E, was found to agree well with previous work. The variations in $\text{dE}\text{dP}$ reported in the literature were found to be an apparent result of sample orientation. Volume compression studies were made to 30kb, and X-ray structural studies to 42 kb. The compressibility data agreed well with the theoretical values derived from a model which assumed bond-stretching forces only. None of the experimental studies showed evidence of a phase transformation near 20 kb as reported by Bridgman.     

低维MoS_2混合纳米片的发光特性

采用液相剥离法剥离MoS2块体材料,通过选择合适的剥离剂、超声时间、超声功率得到含有不同尺寸且分散均匀的MoS2混合纳米薄片悬浮溶液。在360 nm光激发下,这种悬浮液表现出单层MoS2及小尺寸MoS2纳米颗粒的复合发光特征。与微机械剥离得到的单层MoS2的发光特性相比,这种液相法得到的混合纳米薄片在512 nm处的最强发光峰位发生明显蓝移。混合纳米薄片在横向尺度上所产生的量子限制效应可能是导致该峰位蓝移的主要原因。     

Phonon-Limited Electron Mobility in Single-Layer MoS2

The dynamics of electron transport in single-layer MoS2 is simulated by employing the single particle Monte Carlo method. Acoustic phonon scattering, optical phonon scattering and Frohlich scattering are taken into account. It is found that the electron mobility decreases from 806cm2 /V.s for a transverse electrical field of 103 Vim to 426/112 cm2 /V.s for a transverse electrical field of 105/107 Vim. Further detailed analysis on carrier dynamics reveals that the low field mobility is dominated by the acoustic phonon scattering while the role of optical phonon scattering is to relax the electron energy below the optical phonon energy by efficient energy relaxation through optical phonon emission. Only when the transverse electrical field is larger than 106 V/m, the mobility can be determined by the optical phonon scattering, leading to a strong mobility degradation.     

Atomic-scale structure of single-layer MoS2 nanoclusters

We have studied using scanning tunneling microscopy (STM) the atomic-scale realm of molybdenum disulfide ( MoS2) nanoclusters, which are of interest as a model system in hydrodesulfurization catalysis. The STM gives the first real space images of the shape and edge structure of single-layer MoS2 nanoparticles synthesized on Au(111), and establishes a new picture of the active edge sites of the nanoclusters. The results demonstrate a way to get detailed atomic-scale information on catalysts in general.     

Second order Raman spectrum of MoS2

The second order Raman spectra of a layer compound MoS₂ have been measured. Features characteristic of a two-dimensional phonon density of states curve have been observed. Most of the critical points in the second order spectrum are identified.     

Adsorption studies of Pd on MoS2

Adsorption of Pd on the basal plane of MoS₂ layer compound has been studied in an UHV system with AES, LEED and WF measurements. For substrate temperatures at or below 500 K the deposited Pd formed initially 2D islands. Upon further Pd deposition a number of the 2D islands, depending on temperature, changed to 3D particles. At 700 K Pd grew to 3D particles from the early stages of its deposition. Heating of Pd-covered MoS₂ at RT caused a change of the 2D islands to 3D particles which coalesce to larger and fewer. The Pd adatoms did not interact with the surface S atoms as Fe does. The Pd particles thus remain clean on MoS₂ which is promising in heterogeneous catalysis. At 1200 K a small amount of Pd atoms remained about uniformly distributed and submerged under the S atoms of the outmost layer of MoS₂.     

Screening and interlayer coupling in multilayer MoS2

The two‐dimensional layered semiconducting di‐chalcogenides are emerging as promising candidates for post‐Si‐CMOS applications owing to their excellent electrostatic integrity and the presence of a finite energy bandgap, unlike graphene. However, in order to unravel the ultimate potential of these materials, one needs to investigate different aspects of carrier transport. In this Letter, we present the first comprehensive experimental study on the dependence of carrier mobility on the layer thickness of back‐gated multilayer MoS₂ field‐effect transistors. We observe a non‐monotonic trend in the extracted effective field‐effect mobility with layer thickness which is of relevance for the design of high‐performance devices. We also discuss a detailed theoretical model based on Thomas–Fermi charge screening and interlayer coupling in order to explain our experimental observations. Our model is generic and, therefore, is believed to be applicable to any two‐dimensional layered system.

     

Hydrogen on hybrid MoS2/graphene nanostructures

Transition metal dichalcogenides are rising candidates for the replacement of Pt catalysts in water splitting. In this theoretical study we focus on the hydrogen evolution reaction part of this process and on how hydrogen (H) interacts with MoS₂ nanostructures, free‐standing or positioned on a graphene substrate. Density functional theory calculations confirm the stability of such nanostructures and our results for H on several configurations, from 2D infinite monolayers to quasi‐1D MoS₂ ribbons and quasi‐0D MoS₂ flakes, are presented. We calculate the adsorption energy of H atoms on various sites of the MoS₂ nanostructures, notably at Mo and S active edges. Comparing free‐standing and MoS₂/graphene hybrid systems we find that the effect of the support on the adsorption of H on MoS₂ nanostructures is quite significant when the substrate induces strain. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Chiral vectors-tunable electronic property of MoS2 nanotubes

It has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling 2D TMDC, have attracted much attentions because of their intriguing properties and the chirality plays a key role in affecting the electronic properties. Taking the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS₂ NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6≤ch≤14) exhibits the indirect-band-gap and zigzag (10≤ch≤20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0).     

Chiral vectors-tunable electronic property of MoS2 nanotubes

It has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling two-dimensional (2D) TMDC, have attracted much attentions because of their intriguing properties wherein the chirality of NTs plays a key role in affecting the electronic properties. Taking into the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS₂ NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6≤ch≤14) exhibits the indirect-band-gap and zigzag (10≤ch≤20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0).     

Electrophysical and Photo-Electrocatalytic Properties of MoS2 Nanofilms

Physics of Atomic Nuclei - MoS2 nanofilms were created by thermochemical processing (sulfurization) of thin-film Мо and МоОу precursors in S vapor. The precursor...     

Synthesis of high-edge exposure MoS2 nano flakes

Highly oriented edge exposure MoS₂ nano flakes were successfully synthesized via reaction between MoO₃ powder and S vapor at 700 °C for 2 h. The received MoS₂ flakes were characterized with SEM, TEM/HR-TEM, Raman spectroscopy, and XRD. TEM result shows that MoS₂ flakes are ~100 nm in diameter and compose of <10 layers (<5 nm). XRD and HR-TEM also prove that prepared MoS₂ flakes are highly crystallized with typical honeycomb structure.     

Unusual magnetic state in lithium-doped MoS2 nanotubes

We report on the very peculiar magnetic properties of an ensemble of very weakly coupled lithium-doped MoS2 nanotubes. The magnetic susceptibility chi of the system is nearly 3 orders of magnitude greater than in typical Pauli metals, yet there is no evidence for any instability which would alleviate this highly frustrated state. Instead, the material exhibits peculiar paramagnetic stability down to very low temperatures, with no evidence of a quantum critical point as T-->0 in spite of clear evidence for strongly correlated electron behavior. The exceptionally weak intertube interactions appear to lead to a realization of a near-ideal one-dimensional state in which fluctuations prevent the system from reordering magnetically or structurally.     

Ultrasound-assisted cracking process to prepare MoS2 nanorods

A simple ultrasound-assisted cracking process was applied to prepare high-crystallinity MoS2 nanorods using MoS2 micron particles as raw materials. The products were characterized by various techniques, including XRD, SEM, TEM and HRTEM. Systematic studies showed that acid treatment and ultrasound irradiation are both prerequisites for the preparation of ideal MoS2 nanorods. TEM images indicate that these nanorods have uniform morphology, with an average diameter of approximately 150 nm and length up to several microm. Based on the controlled experiments and observation on morphological changes, it is proposed that the activated layered MoS2 first exfoliate into sheets and further crack into smaller nanorods due to the strong mechanical agitation, shear forces, and micro-jets created by the ultrasound irradiation.