Two-dimensional layers of molybdenum disulfide, MoS, have been recognized as promising materials for nanoelectronics due to their exceptional electronic and optical properties. Here we develop a new ReaxFF reactive potential that can accurately describe the thermodynamic and structural properties of MoS sheets, guided by extensive density functional theory simulations. This potential is then applied to the formation energies of five different types of vacancies, various vacancy migration barriers, and the transition barrier between the semiconducting 2H and metallic 1T phases. The energetics of ripplocations, a recently observed defect in van der Waals layers, is examined, and the interplay between these defects and sulfur vacancies is studied. As strain engineering of MoS sheets is an effective way to manipulate the sheets' electronic and optical properties, the new ReaxFF description can provide valuable insights into morphological changes that occur under various loading conditions and defect distributions, thus allowing one to tailor the electronic properties of these 2D crystals.

Silicon has been identified as a highly promising anode for next-generation lithium-ion batteries (LIBs). The key challenge for Si anodes is large volume change during the lithiation/delithiation cycle that results in chemomechanical degradation and subsequent rapid capacity fading. Here we report a novel fabrication method for hierarchically porous Si nanospheres (hp-SiNSs), which consist of a porous shell and a hollow core. On charge/discharge cycling, the hp-SiNSs accommodate the volume change through reversible inward Li breathing with negligible particle-level outward expansion. Our mechanics analysis revealed that such inward expansion is enabled by the much stiffer lithiated layer than the unlithiated porous layer. LIBs assembled with the hp-SiNSs exhibit high capacity, high power and long cycle life, which is superior to the current commercial Si-based anode materials. The low-cost synthesis approach provides a new avenue for the rational design of hierarchically porous structures with unique materials properties.

Dislocations are topological line defects in three-dimensional crystals. Same-sign dislocations repel according to Frank's rule |b 1 + b 2 | 2 > |b 1 | 2 + |b 2 | 2 . This rule is broken for dislocations in van der Waals (vdW) layers, which possess crystallographic Burgers vector as ordinary dislocations but feature "surface ripples" due to the ease of bending and weak vdW adhesion of the atomic layers. We term these line defects "ripplocations" in accordance to their dual "surface ripple" and "crystallographic dislocation" characters. Unlike conventional ripples on noncrystalline (vacuum, amorphous, or fluid) substrates, ripplocations tend to be very straight, narrow, and crystallographically oriented. The selfenergy of surface ripplocations scales sublinearly with |b|, indicating that same-sign ripplocations attract and tend to merge, opposite to conventional dislocations. Using in situ transmission electron microscopy, we directly observed ripplocation generation and motion when few-layer MoS 2 films were lithiated or mechanically processed. Being a new subclass of elementary defects, ripplocations are expected to be important in the processing and defect engineering of vdW layers.

Exceptionally high piezoelectric and pyroelectric performances have been demonstrated in the three-dimensional interconnected microfoam based polymer nanocomposites.

One of the key challenges of Si-based anodes for lithium ion batteries is the large volume change upon lithiation and delithiation, which commonly leads to electrochemi-mechanical degradation and subsequent fast capacity fading. Recent studies have shown that applying nanometer-thick coating layers on Si nanoparticle (SiNPs) enhances cyclability and capacity retention. However, it is far from clear how the coating layer function from the point of view of both surface chemistry and electrochemi-mechanical effect. Herein, we use in situ transmission electron microscopy to investigate the lithiation/delithiation kinetics of SiNPs coated with a conductive polymer, polypyrrole (PPy). We discovered that this coating layer can lead to "self-delithiation" or "self-discharging" at different stages of lithiation. We rationalized that the self-discharging is driven by the internal compressive stress generated inside the lithiated SiNPs due to the constraint effect of the coating layer. We also noticed that the critical size of lithiation-induced fracture of SiNPs is increased from ∼150 nm for bare SiNPs to ∼380 nm for the PPy-coated SiNPs, showing a mechanically protective role of the coating layer. These observations demonstrate both beneficial and detrimental roles of the surface coatings, shedding light on rational design of surface coatings for silicon to retain high-power and high capacity as anode for lithium ion batteries.

Silicon (Si)-based materials hold promise as the next-generation anodes for high-energy lithium (Li)-ion batteries. Enormous research efforts have been undertaken to mitigate the chemo-mechanical failure due to the large volume changes of Si during lithiation and delithiation cycles. It has been found that nanostructured Si coated with carbon or other functional materials can lead to significantly improved cyclability. However, the underlying mechanism and comparative performance of different coatings remain poorly understood. Herein, using in situ transmission electron microscopy (TEM) through a nanoscale half-cell battery, in combination with chemo-mechanical simulation, we explored the effect of thin (∼5 nm) alucone and Al2O3 coatings on the lithiation kinetics of Si nanowires (SiNWs). We observed that the alucone coating leads to a "V-shaped" lithiation front of the SiNWs, while the Al2O3 coating yields an "H-shaped" lithiation front. These observations indicate that the difference between the Li surface diffusivity and bulk lithiation rate of the coatings dictates lithiation induced morphological evolution in the nanowires. Our experiments also indicate that the reaction rate in the coating layer can be the limiting step for lithiation and therefore critically influences the rate performance of the battery. Further, the failure mechanism of the Al2O3 coated SiNWs was also explored. Our studies shed light on the design of high capacity, high rate and long cycle life Li-ion batteries.

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The enhancement of light extraction efficiency for thin-film flip-chip (TFFC) InGaN quantum wells (QWs) light-emitting diodes (LEDs) with GaN micro-domes on n-GaN layer was studied. The light extraction efficiency of TFFC InGaN QWs LEDs with GaN micro-domes were calculated and compared to that of the conventional TFFC InGaN QWs LEDs with flat surface. The three dimensional finite difference time domain (3D-FDTD) method was used to calculate the light extraction efficiency for the InGaN QWs LEDs emitting at 460nm and 550 nm, respectively. The effects of the GaN micro-dome feature size and the p-GaN layer thickness on the light extraction efficiency were studied systematically. Studies indicate that the p-GaN layer thickness is critical for optimizing the TFFC LED light extraction efficiency. Significant enhancement of the light extraction efficiency (2.5-2.7 times for λ(peak) = 460nm and 2.7-2.8 times for λ(peak) = 550nm) is achievable from TFFC InGaN QWs LEDs with optimized GaN micro-dome diameter and height.