We study the second-order Raman process of mono- and few-layer ${\mathrm{MoTe}}_2$, by combining ab initio density functional perturbation calculations with experimental Raman spectroscopy using 532, 633, and 785 nm excitation lasers. The calculated electronic band structure and the density of states show that the resonance Raman process occurs at the $M$ point in the Brillouin zone, where a strong optical absorption occurs due to a logarithmic Van Hove singularity of the electronic density of states. The double resonance Raman process with intervalley electron-phonon coupling connects two of the three inequivalent $M$ points in the Brillouin zone, giving rise to second-order Raman peaks due to the $M$-point phonons. The calculated vibrational frequencies of the second-order Raman spectra agree with the observed laser-energy-dependent Raman shifts in the experiment.

The strain-induced magnetism is observed in single-layer MoS₂ with atomic single vacancies from density functional calculations. Calculated magnetic moment is no less than 2 μ_B per vacancy defect. The strain-induced band gap closure is concurrent with the occurrence of the magnetism. Possible physical mechanism of the emergence of strain-induced magnetism is illustrated. We also demonstrate the possibility to test the predicted magnetism in experiment. Our study may provide an opportunity for the design of new type of memory-switching or logic devices by using earth-rich nonmagnetic materials MoS₂.

We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of ${2\mathrm{H}-\text{MoS}}_2$ , based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of ${\text{MoS}}_2$ and of other transition metal dichalcogenides by applying hydrostatic pressure.

Combustion catalysts have been extensively explored to reduce the emission of hydrocarbons that are capable of triggering photochemical smog and greenhouse effect. Palladium as the most active material is widely applied in exhaust catalytic converter and combustion units, but its high capital cost stimulates the tremendous research on non-noble metal candidates. Here we fabricate highly defective cobalt oxide nanocrystals via a controllable oxidation of carbon-encapsulated cobalt nanoparticles. Strain gradients induced in the nanoconfined carbon shell result in the formation of a large number of active sites featuring a considerable catalytic activity for the combustion of a variety of hydrocarbons (methane, propane and substituted benzenes). For methane combustion, the catalyst displays a unique activity being comparable or even superior to the palladium ones.