All forms of MoS2 have a layered structure, in which a plane of molybdenum atoms is sandwiched by planes of sulfide ions. These three strata form a monolayer of MoS2. Bulk MoS2 consists of stacked monolayers, which are held together by weak van der Waals interactions.
Crystalline MoS2 exists in one of two phases, 2H-MoS2 and 3R-MoS2, where the "H" and the "R" indicate hexagonal and rhombohedral symmetry, respectively. In both of these structures, each molybdenum atom exists at the center of a trigonal prismatic coordination sphere and is covalently bonded to six sulfide ions. Each sulfur atom has pyramidal coordination and is bonded to three molybdenum atoms. Both the 2H- and 3R-phases are semiconducting.
A third, metastable crystalline phase known as 1T-MoS2 was discovered by intercalating 2H-MoS2 with alkali metals. This phase has trigonal symmetry and is metallic. The 1T-phase can be stabilized through doping with electron donors such as rhenium, or converted back to the 2H-phase by microwave radiation. The 2H/1T-phase transition can be controlled via the incorporation of sulfur (S) vacancies.
While bulk MoS2 in the 2H-phase is known to be an indirect-band gap semiconductor, monolayer MoS2 has a direct band gap. The layer-dependent optoelectronic properties of MoS2 have promoted much research in 2-dimensional MoS2-based devices. 2D MoS2 can be produced by exfoliating bulk crystals to produce single-layer to few-layer flakes either through a dry, micromechanical process or through solution processing.
Liquid-phase exfoliation can also be used to produce monolayer to multi-layer MoS2 in solution. A few methods include lithium intercalation to delaminate the layers and sonication in a high-surface tension solvent.
MoS2 excels as a lubricating material (see below) due to its layered structure and low coefficient of friction. Interlayer sliding dissipates energy when a shear stress is applied to the material. Extensive work has been performed to characterize the coefficient of friction and shear strength of MoS2 in various atmospheres. The shear strength of MoS2 increases as the coefficient of friction increases. This property is called superlubricity. At ambient conditions, the coefficient of friction for MoS2 was determined to be 0.150, with a corresponding estimated shear strength of 56.0 MPa. Direct methods of measuring the shear strength indicate that the value is closer to 25.3 MPa.
The widely used method of micromechanical exfoliation has been carefully studied in MoS2 to understand the mechanism of delamination in few-layer to multi-layer flakes. The exact mechanism of cleavage was found to be layer dependent. Flakes thinner than 5 layers undergo homogenous bending and rippling, while flakes around 10 layers thick delaminated through interlayer sliding. Flakes with more than 20 layers exhibited a kinking mechanism during micromechanical cleavage. The cleavage of these flakes was also determined to be reversible due to the nature of van der Waals bonding.
In recent years, MoS2 has been utilized in flexible electronic applications, promoting more investigation into the elastic properties of this material. Nanoscopic bending tests using AFM cantilever tips were performed on micromechanically exfoliated MoS2 flakes that were deposited on a holey substrate. The Young's modulus of monolayer flakes was 270 GPa, while the thicker flakes were stiffer, with a Young's modulus of 330 GPa. Molecular dynamic simulations found the in-plane Young's modulus of MoS2 to be 229 GPa, which matches the experimental results within error.
Bertolazzi and coworkers also characterized the failure modes of the suspended monolayer flakes. The strain at failure ranges from 6 to 11%. The average yield strength of monolayer MoS2 is 23 GPa, which is close to the theoretical fracture strength for defect-free MoS2.
The band structure of MoS2 is sensitive to strain.
MoS2 is often a component of blends and composites that require low friction. For example, it is added to graphite to improve sticking. A variety of oils and greases are used, because they retain their lubricity even in cases of almost complete oil loss, thus finding a use in critical applications such as aircraft engines. When added to plastics, MoS2 forms a composite with improved strength as well as reduced friction. Polymers that may be filled with MoS2 include nylon (trade name Nylatron), Teflon and Vespel. Self-lubricating composite coatings for high-temperature applications consist of molybdenum disulfide and titanium nitride, using chemical vapor deposition.
Other layered inorganic materials that exhibit lubricating properties (collectively known as solid lubricants (or dry lubricants)) includes graphite, which requires volatile additives and hexagonal boron nitride.
MoS2 has been investigated as a component of flexible circuits.
Due to the lack of spatial inversion symmetry, odd-layer MoS2 is a promising material for valleytronics because both the CBM and VBM have two energy-degenerate valleys at the corners of the first Brillouin zone, providing an exciting opportunity to store the information of 0s and 1s at different discrete values of the crystal momentum. The Berry curvature is even under spatial inversion (P) and odd under time reversal (T), the valley Hall effect cannot survive when both P and T symmetries are present. To excite valley Hall effect in specific valleys, circularly polarized lights were used for breaking the T symmetry in atomically thin transition-metal dichalcogenides. In monolayer MoS2, the T and mirror symmetries lock the spin and valley indices of the sub-bands split by the spin-orbit couplings, both of which are flipped under T; the spin conservation suppresses the inter-valley scattering. Therefore, monolayer MoS2 have been deemed an ideal platform for realizing intrinsic valley Hall effect without extrinsic symmetry breaking.
MoS2 also possesses mechanical strength, electrical conductivity, and can emit light, opening possible applications such as photodetectors. MoS2 has been investigated as a component of photoelectrochemical (e.g. for photocatalytic hydrogen production) applications and for microelectronics applications.
Under an electric field MoS2 monolayers have been found to superconduct at temperatures below 9.4 K.
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