Monolayer Molybdenum Disulfide (MoS2) is a promising anode material for lithium ion batteries because of its high capacities. In this work, first principle calculations based on spin density functional theory were performed to investigate adsorption and diffusion of lithium on monolayer MoS2 with defects, such as single- and few-atom vacancies, antisite, and grain boundary. The values of adsorp...

Considerable progress in the fabrication of MoS2 FETs has been demonstrated recently [1]. However, available device prototypes still suffer from a sizable hysteresis of the ID-VG characteristics [2,3] and long-term drifts of threshold voltage Vth [3,4], known as bias-temperature instabilities (BTI). As such, these issues must be addressed prior to commercialization of MoS2 technologies. Here we...

Sodium-ion batteries (SIBs) show great potential as alternative energy storage devices for next generation energy storage systems due to the deficiency of lithium resources. MoS2 is a promising anode material for SIBs due to its high theoretical sodium storage capability and large interspace for accommodating sodium ions with a larger ionic radius than lithium ions. However, bulk MoS2 exhibits ...

Regardless of the application, MoS2 requires encapsulation or passivation with a high-quality dielectric, whether as an integral aspect of the device (as with top-gated field-effect transistors (FETs)) or for protection from ambient conditions. However, the chemically inert surface of MoS2 prevents uniform growth of a dielectric film using atomic layer deposition (ALD)-the most controlled synth...

We have performed a systematic density functional study of surface energy of MoS2 films as a function of thickness from one to twelve layers with the consideration of van der Waals (vdW) interactions using the vdW-DF and DFT-D2 methods. Both vdW schemes show that the surface energy will increase with the increase of the number of atomic layers and converge to a constant value at about six layer...

A growth model is proposed for the large-area and uniform MoS2 film grown by using sulfurization of pre-deposited Mo films on sapphire substrates. During the sulfurization procedure, the competition between the two mechanisms of the Mo oxide segregation to form small clusters and the sulfurization reaction to form planar MoS2 film is determined by the amount of background sulfur. Small Mo oxide...

Recent advances in two-dimensional (2D) transition metal dichalcogenides have demonstrated their potential application in chemical sensors. However, the chemical vapor deposition (CVD) grown molybdenum disulfide (MoS2) humidity sensors are still largely unexplored. In this work, MoS2 thin films were grown on 1 cm 2 sapphire substrates through sulfurization of e-beam deposited Mo layers. The MoS...