Molybdenum disulphide is a novel two-dimensional semiconductor with potential applications in electronic and optoelectronic devices. However, the nature of charge transport in back-gated devices still remains elusive as they show much lower mobility than theoretical calculations and native n-type doping. Here we report a study of transport in few-layer molybdenum disulphide, together with transmission electron microscopy and density functional theory. We provide direct evidence that sulphur vacancies exist in molybdenum disulphide, introducing localized donor states inside the bandgap. Under low carrier densities, the transport exhibits nearest-neighbour hopping at high temperatures and variable-range hopping at low temperatures, which can be well explained under Mott formalism. We suggest that the low-carrier-density transport is dominated by hopping via these localized gap states. Our study reveals the important role of short-range surface defects in tailoring the properties and device applications of molybdenum disulphide.

We report on a strong photoluminescence (PL) enhancement of monolayer MoS2 through defect engineering and oxygen bonding. Micro-PL and Raman images clearly reveal that the PL enhancement occurs at cracks/defects formed during high-temperature annealing. The PL enhancement at crack/defect sites could be as high as thousands of times after considering the laser spot size. The main reasons of such huge PL enhancement include the following: (1) the oxygen chemical adsorption induced heavy p doping and the conversion from trion to exciton; (2) the suppression of nonradiative recombination of excitons at defect sites, which was verified by low-temperature PL measurements. First-principle calculations reveal a strong binding energy of ∼2.395 eV for an oxygen molecule adsorbed on a S vacancy of MoS2. The chemically adsorbed oxygen also provides a much more effective charge transfer (0.997 electrons per O2) compared to physically adsorbed oxygen on an ideal MoS2 surface. We also demonstrate that the defect engineering and oxygen bonding could be easily realized by mild oxygen plasma irradiation. X-ray photoelectron spectroscopy further confirms the formation of Mo-O bonding. Our results provide a new route for modulating the optical properties of two-dimensional semiconductors. The strong and stable PL from defects sites of MoS2 may have promising applications in optoelectronic devices.

The environmental instability of single- or few-layer black phosphorus (BP) has become a major hurdle for BP-based devices. The degradation mechanism remains unclear and finding ways to protect BP from degradation is still highly challenging. Based on ab initio electronic structure calculations and molecular dynamics simulations, a three-step picture on the ambient degradation of BP is provided: generation of superoxide under light, dissociation of the superoxide, and eventual breakdown under the action of water. The well-matched band gap and band-edge positions for the redox potential accelerates the degradation of thinner BP. Furthermore, it was found that the formation of P-O-P bonds can greatly stabilize the BP framework. A possible protection strategy using a fully oxidized BP layer as the native capping is thus proposed. Such a fully oxidization layer can resist corrosion from water and leave the BP underneath intact with simultaneous high hole mobility.

Nanoscale molybdenum disulfide (MoS 2 ) has attracted ever-growing interest as one of the most promising nonprecious catalysts for hydrogen evolution reaction (HER). However, the active sites of pristine MoS 2 are located at the edges, leaving a large area of basal planes useless. Here, we systematically evaluate the capabilities of 16 kinds of structural defects including point defects (PDs) and grain boundaries (GBs) to activate the basal plane of MoS 2 monolayer. Our first-principle calculations show that six types of defects (i.e., V s , V MoS3 , Mo S2 PDs; 4|8a, S bridge, and Mo−Mo bond GBs) can greatly improve the HER performance of the in-plane domains of MoS 2 . More importantly, V s and Mo S2 PDs and S bridge and 4|8a GBs exhibit outstanding activity in both Heyrovsky and Tafel reactions as well. Moreover, the different HER activities of defects are well-understood by an amendatory band-center model, which is applicable to a broad class of systems with localized defect states. Our study provides a comprehensive picture of the defect-engineered HER activities of a MoS 2 monolayer and opens a new window for optimizing the HER activity of twodimensional dichalcogenides for future hydrogen utilization.

Monolayer chromium triiodide (CrI), as the thinnest ferromagnetic material demonstrated in experiment [ Huang et al. Nature 2017 , 546 , 270 ], opens up new opportunities for the application of two-dimensional (2D) materials in spintronic nanodevices. Atom-thick 2D materials with switchable electric polarization are now urgently needed for their rarity and important roles in nanoelectronics. Herein, we unveil that surface I vacancies not only enhance the intrinsic ferromagnetism of monolayer CrI but also induce switchable electric polarization. I vacancies bring about an out-of-plane polarization without breaking the nonmetallic nature of CrI. Meanwhile, the induced polarization can be reversed in a moderate energy barrier, arising from the unique porosity of CrI that contributes to the switch of I vacancies between top and bottom surfaces. Engineering 2D switchable polarization through surface vacancies is also applicable to many other metal trihalides, which opens up a new and general way toward pursuing low-dimensional multifunctional nanodevices.

Oxidation and degradation mechanisms of ultrathin 2D materials at the atomic level are discussed; passivation mechanisms and strategies are summarized.

Late-phase long-term potentiation (L-LTP) and long-term memory depend on the transcription of mRNA of CRE-driven genes and synthesis of proteins. However, how synaptic signals propagate to the nucleus is unclear. Here we report that the CREB coactivator TORC1 (transducer of regulated CREB activity 1) undergoes neuronal activity-induced translocation from the cytoplasm to the nucleus, a process required for CRE-dependent gene expression and L-LTP. Overexpressing a dominant-negative form of TORC1 or down-regulating TORC1 expression prevented activity-dependent transcription of CREB target genes in cultured hippocampal neurons, while overexpressing a wild-type form of TORC1 facilitated basal and activity-induced transcription of CREB target genes. Furthermore, overexpressing the dominant-negative form of TORC1 suppressed the maintenance of L-LTP without affecting early-phase LTP, while overexpressing the wild-type form of TORC1 facilitated the induction of L-LTP in hippocampal slices. Our results indicate that TORC1 is essential for CRE-driven gene expression and maintenance of long-term synaptic potentiation.

Vertically stacked two dimensional multilayer structures have become a promising prototype for functionalized nano devices due to their wide range of tunable properties. In this paper we performed first-principles calculations to study the electronic structure of non-twisted and twisted bilayers of hybrid graphene/MoS 2 (Gr/MoS 2 ) and MoS 2 /MoS 2 . Both twisted bilayers of Gr/MoS 2 and MoS 2 /MoS 2 show significant differences in band structures from the non-twisted ones with the appearance of the crossover between direct and indirect band gap and gap variation. More interestingly, the band structures of twisted Gr/MoS 2 with different rotation angles are very different from each other while those of MoS 2 /MoS 2 are very similar. The variation of band structure with rotation angle in Gr/MoS 2 is, indeed, originated from the misorientation-induced lattice strain and the sensitive band-strain dependence of MoS 2 .