Similar to carbon, several transition-metal chalcogenides are able to form tubular structures. Here, we present results from systematic theoretical investigations of structural and mechanical properties of MoS2 and TiS2 nanotubes in comparison to each other, to carbon nanotubes, and to corresponding experimental results. We have obtained the nanotube’s Young’s moduli (Y), Poisson ratios (ν), and shear moduli (G) as functions of diameter and chirality, using a density-functional-based tight-binding method. Additionally, we have simulated tensile tests by Born–Oppenheimer molecular dynamics simulations. The influence of structural defects on the investigated mechanical properties has been studied as well. As a result of the simulated stretching experiments, we found that TiS2 nanotubes can be stretched only half as much as MoS2 nanotubes.

Two-dimensional semiconductor materials with puckered structure offer a novel playground to implement nanoscale thermoelectric, electronic, and optoelectronic devices with improved functionality. Using a combination of approaches to compute the electronic and phonon band structures with Green's function based transport techniques, we address the thermoelectric performance of phosphorene, arsenene, and SnS monolayers. In particular, we study the influence of anisotropy in the electronic and phononic transport properties and its impact on the thermoelectric figure of merit ZT. Our results show no strong electronic anisotropy, but a strong thermal one, the effect being most pronounced in the case of SnS monolayers. This material also displays the largest figure of merit at room temperature for both transport directions, zigzag (ZT ∼ 0.95) and armchair (ZT ∼ 1.6), thus hinting at the high potential of these new materials in thermoelectric applications.

The incorporation of nanostructures into nanoelectronic and nanoelectromechanical systems is a long sought-after goal. In the present article, we report the first torsional electromechanical measurements of pure inorganic nanotubes. The WS2 nanotubes exhibited a complex and reproducible electrical response to mechanical deformation. We combined these measurements with density-functional-tight-binding calculations to understand the interplay between mechanical deformation, specifically torsion and tension, and electrical properties of WS2 nanotubes. This yielded the understanding that the electrical response to mechanical deformation may span several orders of magnitude on one hand and detect several modes of mechanical deformation simultaneously on the other. These results demonstrate that inorganic nanotubes could thus be attractive building blocks for nanoelectromechanical systems such as highly sensitive nanometric motion sensors.

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Arrays of twisted carbon nanotubes and nanotube ropes are equivalent to a torsional spring capable of storing energy. The advantage of carbon nanotubes over a twisted rubber band, which is used to store energy in popular toys, is their unprecedented toughness. Using ab initio and parametrized density functional calculations, we determine the elastic range and energy storage capacity of twisted carbon nanotubes and nanotube ropes. We find that a twisted nanotube rope may reversibly store energy by twisting, stretching, bending, and compressing constituent nanotubes. We find that in the elastic regime, the interior of a twisted rope encounters hydrostatic pressures of up to tens of GPa. We examine the limits of reversible energy storage and identify structural deformations beyond the elastic limit, where irreversibility is associated with breaking and forming new covalent bonds. Under optimum conditions, the calculated reversible mechanical energy storage capacity of twisted carbon nanotube ropes surpasses that of advanced Li-ion batteries by up to a factor of 4 to 10.