Perfect valley polarization in MoS<Subscript>2</Subscript>

We study perfect valley polarization in a molybdenum disulfide (MoS₂) nanoribbon monolayer using two bands Hamiltonian model and non-equilibrium Green’s function method. The device consists of a one-dimensional quantum wire of MoS₂ monolayer sandwiched between two zigzag MoS₂ nanoribbons such that the sites A and B of the honeycomb lattice are constructed by the molecular orbital of Mo atoms, only. Spin-valley coupling is seen in energy dispersion curve due to the inversion asymmetry and time-reversal symmetry. Although, the time reversal symmetry is broken by applying an external magnetic field, the valley polarization is very small. A valley polarization equal to 46% can be achieved using an exchange field of 0.13 eV. It is shown that a particular spin-valley combination with perfect valley polarization can be selected based on a given set of exchange field and gate voltage as input parameters. Therefore, the valley polarization can be detected by detecting the spin degree of freedom.     

Manipulating edge current spin polarization in zigzag MoS2 nanoribbons

The electronic structure and quantum transport of a zigzag monolayer molybdenum disulfide (MoS₂) nanoribbon are investigated using a six-band tight-binding model. For metallic edge modes, considering both an intrinsic spin–orbit coupling and local exchange field effects, spin degeneracy and spin inversion symmetry are broken and spin selective transport is possible. Our model is a three-terminal field effect transistor with a circular-shaped gate voltage in the middle of scattering region. One terminal measures the top edge current and the other measures the bottom edge current separately. By controlling the circular gate voltage, each terminal can detect a totally spin-polarized edge current. The radius of the circular gate and the strength of the exchange field are important, because the former determines the size of the channel in both S-terminated (top) and Mo-terminated (bottom) edges and the latter is strongly related to unbalancing of the density of spin states. The results presented here suggest that it should be possible to construct spin filters using implanted MoS₂ nanoribbons.     

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)     

Interface contact and modulated electronic properties by external vertical strains and electric fields in graphene/MoS2 heterostructure

Based to the first-principles calculations, we study the electronic properties of graphene/MoS₂ heterostructure by modulating the vertical strains and applying external electric field. Graphene/MoS₂ heterostructure is a van der Waals heterostructure (vdWH) with the interlayer spacing is 3.2 Å for the equilibrium state, and the contact property of the interface is n-type Schottky contact. The Schottky barrier height (SBH) changes with vertical strains which induces a change of charge transfer between graphene and MoS₂ layer. In addition, with strain or without strain, the applied positive electric field can effectively promote the charge transfer from graphene to MoS₂, while the negative electric field has the opposite effect. These findings support for the design of field effect transistors based on graphene vdWHs.     

Tailoring MoS2 Ultrathin Sheets Anchored on Graphene Flexible Supports for Superstable Lithium‐Ion Battery Anodes

2D MoS₂ has a significant capacity decay due to the stack of layers during the charge/discharge process, which has seriously restricted its practical application in lithium‐ion batteries. Herein, a simple preform‐in situ process to fabricate vertically grown MoS₂ nanosheets with 8–12 layers anchored on reduced graphene oxide (rGO) flexible supports is presented. As an anode in MoS₂/rGO//Li half‐cell, the MoS₂/rGO electrode shows a high initial coulomb efficiency (84.1%) and excellent capacity retention (84.7% after 100 cycles) at a current density of 100 mA g^?1. Moreover, the MoS₂/rGO electrode keeps capacity as high as 786 mAh g^?1 after 1000 cycles with minimum degradation of 54 µAh g^?1 cycle^?1 after being further tested at a high current density of 1000 mA g^?1. When evaluated in a MoS₂/rGO//LiCoO₂ full‐cell, it delivers an initial charge capacity of 153 mAh g^?1 at a current density of 100 mA g^?1 and achieves an energy density of 208 Wh kg^?1 under the power density of 220 W kg^?1.     

Three‐Dimensional Multilayer Assemblies of MoS2/Reduced Graphene Oxide for High‐Performance Lithium Ion Batteries

Three‐dimensional (3D) multilayer molybdenum disulfide (MoS₂)/reduced graphene oxide (RGO) nanocomposites are prepared by a solution‐processed self‐assembly based on the interaction using different sizes of MoS₂ and GO nanosheets followed by in situ chemical reduction. 3D multilayer assemblies with MoS₂ wrapped by large RGO nanosheets and good interface are observed by transmission electron microscopy. The interaction of Na⁺ ions with oxygen‐containing groups of GO is also investigated. The measurement of lithium ion batteries (LIBs) shows that MoS₂/RGO anode nanocomposite with a weight ratio of MoS₂ to GO of 3:1 exhibits an excellent rate performance of 750 mAh g^?1 at 3 A g^?1 outperforming many previous studies and a high reversible capacity up to ≈1180 mAh g^?1 after 80 cycles at 100 mA g^?1. Good rate performance and high capacity of MoS₂/RGO with 3D unique layered‐structures are attributed to the combined effects of continuous conductive networks of RGO, good interface facilitating charge transfer, and strong RGO sheets preventing the volume expansion. Results indicate that 3D multilayer MoS₂/RGO prepared by a facile solution‐processed assembly can be developed to be an excellent nanoarchitecture for high‐performance LIBs.     

Doping of Fullerene‐Like MoS2 Nanoparticles with Minute Amounts of Niobium

Inorganic fullerene‐like closed‐cage nanoparticles of MoS₂ and WS₂ (IF‐MoS₂; IF‐WS₂), are synthesized in substantial amounts and their properties are widely studied. Their superior tribological properties led to large scale commercial applications as solid lubricants in numerous products and technologies. Doping of these nanoparticles can be used to tune their physical properties. In the current work, niobium (Nb) doping of the nanoparticles is accomplished to an unprecedented low level (≤0.1 at%), which allows controlling the work function and the band gap. The Nb contributes a positive charge, which partially compensates the negative surface charge induced by the intrinsic defects (sulfur vacancies). The energy diagram and position of the Fermi level on the nanoparticles surface is determined by Kelvin probe microscopy and optical measurements. Some potential applications of these nanoparticles are briefly discussed.     

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.     

Ab initio study of adsorption behaviors of molecular adsorbates on the surface and at the edge of MoS2

Two dimensional (2D) semiconducting materials such as MoS₂ have been actively investigated for their applications in nanodevices and gas sensors (or detectors). In this connection, we have investigated atomic and electronic structures of specific adsorbates on the surface of MoS₂ and the edge of MoS₂ armchair nanoribbons (ANRs) using density functional theory (DFT) calculations. Our calculations reveal that molecular adsorbates are well adsorbed at the edge of MoS₂ than on the surface of MoS₂. Despite the weak van der Waals (vdW) interaction between molecular adsorbates and MoS₂ surface, paramagnetic molecules such as NO and NO₂ induce the reduced band gap in MoS₂ by making the states within the bandgap. On the other hand, adsorbed CO, NO, NO₂, and O₂ at the edge of MoS₂ ANRs have much influence on the band structures of MoS₂ ANRs via dissociation into their constituent atoms, while adsorbed CO₂, NH₃, H₂, and N₂ at the edge of MoS₂ ANRs do not much change the band structure of MoS₂ ANRs due to no dissociation. Further, we identify that dissociated molecules rearrange the charge densities of MoS₂ ANRs by making the states within the bandgap.     

Magnetically confined states and transport property on the surface of a topological insulator

We study the electronic structure and transport for a quasi-one-dimensional channel constructed via two ferromagnetic (FM) stripes on the surface of a three-dimensional (3D) topological insulator (TI) in parallel (P) or antiparallel (AP) magnetization configuration along the vertical z$z$-direction. We demonstrate that the confined states which are localized inside the channel always exist due to the magnetic potential confinement. Interestingly, the channel is metallic because of the existence of a topologically protected gapless chiral edge mode in the case of AP configuration. The asymmetric spatial-distribution of both electron probability density and in-plane spin polarization for the confined states implies that in the case of P configuration there exists a chiral state near the channel edge owing to the Hamiltonian inversion symmetry broken in real space, while the distributions in AP case are always symmetry since the inversion symmetry is still kept. Furthermore, the transmission probability and the spatial-dependent distributions of charge and spin along a narrow–wide–narrow channel on the surface with P configuration confinement are also calculated, from which a fully in-plane spin-polarized electron output is achieved. Along with the mathematical analysis we provide an intuitive, topological understanding of these effects.     

Low‐temperature photoluminescence of oxide‐covered single‐layer MoS2

We present a photoluminescence study of single‐layer MoS₂ flakes on SiO₂ surfaces. We demonstrate that the luminescence peak position of flakes prepared from natural MoS₂, which varies by up to 25 meV between individual flakes, can be homogenized by annealing in vacuum. We use HfO₂ and Al₂O₃ layers prepared by atomic layer deposition to cover some of our flakes. In these flakes, we observe a suppression of the low‐energy luminescence peak which appears in asprepared flakes at low temperatures. We infer that this peak originates from excitons bound to surface adsorbates. We also observe different temperature‐induced shifts of the luminescence peaks for the oxide‐covered flakes. This effect stems from the different thermal expansion coefficients of the oxide layers and the MoS₂ flakes. It indicates that the single‐layer MoS₂ flakes strongly adhere to the oxide layers and are therefore strained. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Single atom doping in 2D layered MoS2 from a periodic table perspective

Molybdenum Disulfide (MoS₂) is a well-known transition metal dichalcogenide with a hexagonal structure arrangement analogous to graphene. Two dimensional (2D) MoS₂ has attracted wide attention in various applications such as energy storage, catalysis, sensing, energy conversion and optoelectronics due to its unique properties including tunable bandgap, substantial carrier mobility, outstanding mechanical strength and dangling-bond free basal surface. Moreover, MoS₂ has shown an excellent capability to be a host for foreign atoms which tune its physicochemical properties. Herein, currently known structural changes in the MoS₂ crystals introduced by various single atom dopants coming from all over the chemical table of elements are reviewed. Accompanying electrical, optical and magnetic properties of such structures are discussed in detail. Potential applications of the doped MoS₂ are introduced briefly as well. The review concentrates on the recent state-of-the-art results obtained mostly by the high resolution scanning transmission electron microscopy (STEM), such as high angle annular dark field (HAADF) imaging as well as scanning probe microscopy (SPM) such as scanning tunneling microscopy (STM). These techniques have been used to decipher dopant positions and other sub-atomic structural changes introduced to the MoS₂ structure by isolated dopants.     

Enhanced Exfoliation Effect of Solid Auxiliary Agent On the Synthesis of Biofunctionalized MoS2 Using Grindstone Chemistry

Mass production and commercial availability are prerequisites for the viability and wide application of MoS₂. Here, we demonstrate enhanced grindstone chemistry for a one‐step synthesis of biofunctionalized MoS₂. By adding a SiO₂ auxiliary agent the exfoliation efficiency increases from 16.23% to 58.59% and a rapid and high‐yield exfoliation of MoS₂ is seen. SiO₂ exhibits a fragmentation effect, which reduces the lateral size and facilitates the exfoliation of MoS₂, thus inducing a high‐efficient paradigm in the top‐down fabrication of biofunctionalized MoS₂ nanosheets. The as‐prepared MoS₂‐chitosan (MoS₂‐CS) nanosheets display complete disaggregation and homogeneous dispersion, as well as a high content of chitosan (ca. 20 wt%). As a proof‐of‐concept application, the MoS₂‐CS nanosheets act as a biosorbent for Pb^II removal, exhibiting a good adsorption capacity and recyclability. This green and facile enhanced grindstone chemistry with minimal use of organic solvents and high‐throughput efficiency can be extended to the fabrication of other biocompatible inorganic 2D analogues for a variety of applications.     

Effect of precursor on growth and morphology of MoS2 monolayer and multilayer

The rise of two-dimensional (2D) material is one of the results of successful efforts of researchers which laid the path to the new era of electronics. One of the most exciting materials is MoS₂. Synthesis has been always a major issue as electronic devices need reproducibility along with similar properties for mass productions. Chemical vapor deposition (CVD) is one of the successful methods for 2D materials including graphene. Furthermore, the choice of starting materials for Mo and S source is crucial. The different source has different effects on the layers and morphology of MoS₂ films. In this work, we have extensively studied the CVD technique to grow few layers of MoS₂ with two precursors MoO₃ and MoCl₅, show remarkable changes. The MoO₃ source gives a triangular shaped MoS₂ monolayer while that of MoCl₅ can achieve uniform MoS₂ without triangle. The absence of geometric shapes with MoCl₅ is poorly understood. We tried to explain with MoCl₅ precursor, the formation of continuous monolayer of MoS₂ without any triangle on the basis of chemical reaction formalism mostly due to one step reaction process and formation of MoS₂ from gas phase to the solid phase. The film synthesized by MoCl₅ is more continuous and it would be a good choice for device applications.     

Flower-like MoS<Subscript>2</Subscript> supported on three-dimensional graphene aerogels as high-performance anode materials for sodium-ion batteries

Flower-like MoS₂ supported on three-dimensional graphene aerogel (MoS₂/GA) composite has been prepared by a facile hydrothermal method followed by subsequent heat-treatment process. Each of MoS₂ microflowers is surrounded by the three-dimensional graphene nanosheets. The MoS₂/GA composite is applied as an anode material of sodium-ion batteries (SIBs) and it exhibits high initial discharge/charge capacities of 562.7 and 460 mAh g^?1 at a current density of 0.1 A g^?1 and good cycling performance (348.6 mAh g^?1 after 30 cycles at 0.1 A g^?1). The good Na⁺ storage properties of the MoS₂/GA composite could be attributed to the unique structure which flower-like MoS₂ are homogeneously and tightly decorated on the surface of three-dimensional graphene aerogel. Our results demonstrate that as-prepared MoS₂/GA composite has a great potential prospect as anodes for SIBs.     

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)     

Multicolor Light‐Emitting Diodes with MoS2 Quantum Dots

Molybdenum disulfide (MoS₂) quantum dots (QDs) are known for their excitation‐wavelength‐dependent photoluminescent (PL) properties. However, the mechanism of this phenomenon is still unclear. Here, small size MoS₂ QDs with a narrow size distribution are synthesized. Based on the decay study and PL dynamics, a reasonable radiation model is presented to understand the special PL properties, i.e., the carrier recombination in the localized surface defect states generated the PL. Accordingly, this optical property is used to fabricate multicolor light‐emitting devices with the same MoS₂ QDs. The emission color covers the full visible spectrum from blue to red, only by adjusting the thickness of the down‐conversion QD layers.     

Significant Enhancement of Hydrogen Production in MoS2/Cu2ZnSnS4 Nanoparticles

Hydrogen produced from water splitting is a renewable and clean energy source. Great efforts have been paid in searching for inexpensive and highly efficient photocatalysts. Here, significant enhancement of hydrogen production has been achieved by introducing ≈1 mol% of MoS₂ to Cu₂ZnSnS₄ nanoparticles. The MoS₂/Cu₂ZnSnS₄ nanoparticles showed a hydrogen evolution rate of ≈0.47 mmol g⁻¹ h⁻¹ in the presence of sacrificial agents, which is 7.8 times that of Cu₂ZnSnS₄ nanoparticles (0.06 mmol g⁻¹ h⁻¹). In addition, the MoS₂/Cu₂ZnSnS₄ nanoparticles exhibited high stability, and only ≈3% of catalytic activity was lost after a long time irradiation (72 h). Microstructure investigation on the MoS₂/Cu₂ZnSnS₄ nanoparticles reveals that the intimate contact between the nanostructured MoS₂ and Cu₂ZnSnS₄ nanoparticles provides an effective one‐way expressway for photogenerated electrons transferring from the conduction band of Cu₂ZnSnS₄ to MoS₂, thus boosting the lifetime of charge carriers, as well as reducing the recombination rate of electrons and holes.     

Improved resistive switching performance in Cu-cation migrated MoS2 based ReRAM device incorporated with tungsten nitride bottom electrode

The resistive switching characteristics of sputtered deposited molybdenum disulphide (MoS₂) thin film has been investigated in Cu/MoS₂/W₂N stack configuration for Resistive Random Access Memory (ReRAM) application. The benefits of incorporating tungsten nitride (W₂N) as a bottom electrode material were demonstrate by stability in operating voltages, good endurance (10³ cycles) and long non-volatile retention (10³?s) characteristics. Resistive switching properties in Cu/MoS₂/W₂N structure are induced by the formation/disruption of Cu conducting filaments in MoS₂ thin film. Ohmic law and space charge limited current (SCLC) are observed as dominant conduction mechanism in low resistance state (LRS) and high resistance state (HRS) respectively. This study suggests the application of MoS₂ thin films with W₂N bottom electrode for next generation non-volatile ReRAM application.     

二维辉钼材料及器件研究进展

经过几十年的发展, 集成电路的特征尺寸将在10–15年内达到其物理极限, 替代材料的研究迫在眉睫. 石墨烯曾被寄予厚望, 但由于其缺乏带隙限制了在数字电路领域的应用. 近年来, 单层及多层辉钼材料由于具有优异的半导体性能, 有可能超过石墨烯成为硅的替代者而引起了微纳电子领域的广泛关注. 本文对近二年国际上辉钼半导体器件研制、辉钼半导体材料的性能 表征及制备方法研究等方面的进展进行了综述, 并对大面积单层材料的研制提出了值得关注的方向. 关键词： 2')" href="#">MoS₂ 辉钼材料 纳米材料 集成电路