Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in AlTe monolayers.

Two-dimensional (2D) metal chalcogenides provide rich ground for the development of nanoscale thermoelectrics, although achieving optimal thermoelectric efficiency is still a challenge. Here, we leverage the unique chemistry of tellurium (Te), renowned for its hypervalent bonding and catenation abilities, to tackle this challenge as manifested in AlTe and AlTe monolayers. While the former forms a straightforward covalent Al-Te network, the latter adopts a more intricate bonding mechanism, enabled by eccentric features of Te chemistry, to maintain charge balance.

The effects of physical morphologies and strain rate on piezoelectric potential of boron nitride nanotubes: a molecular dynamics simulation.

The growing demand for self-powered systems and the slow progress in energy storage devices have led to the emergence of piezoelectric materials as a promising solution for energy harvesting. This study aims to investigate the effects of chirality, length, and strain rate on the piezoelectric potential of boron nitride nanotubes (BNNTs) through molecular dynamics simulation. Accurate data and guidance are provided to explain the piezoelectricity of chiral nanotubes, as the piezoelectric potentials of these nanotubes have previously remained unclear.

Curvature and van der Waals interface effects on thermal transport in carbon nanotube bundles.

A van der Waals (vdW) heterostructure, can be used in efficient heat management, due to its promising anisotropic thermal transport feature, with high heat conductance in one direction and low conductance in the rest. A carbon nanotube (CNT) bundle, can be used as one of the most feasible vdW heterostructures in a wide range of nanoscale devices. However, detailed investigations of heat transport in CNT bundles are still lacking.

Diffusion and self-assembly of C60 molecules on monolayer graphyne sheets.

The motion of a fullerene (C60) on 5 different types of graphyne is studied by all-atom molecular dynamics simulations and compared with former studies on the motion of C60 on graphene. The motion shows a diffusive behavior which consists of either a continuous motion or discrete movements between trapping sites depending on the type of the graphyne sheet. For graphyne-4 and graphyne-5, fullerenes could detach from the surface of the graphyne sheet at room temperature which was not reported for similar cases on graphene sheets.

Structural and mechanical features of the order-disorder transition in experimental hard-sphere packings.

Here we present an experimental and numerical investigation on the grain-scale geometrical and mechanical properties of partially crystallized structures made of macroscopic frictional grains. Crystallization is inevitable in arrangements of monosized hard spheres with packing densities exceeding Bernal's limiting density ϕ(Bernal)≈0.64.