Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al2Te5 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 Al2Te3 and Al2Te5 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. In Al2Te5, a square planar chain (SPC) known as polytelluride [Te3]2- is neutralized by the covalently bonded [Al2Te2]2+ framework. The hypervalent nature of Te results in bizarre Born effective charges of 7 and -4 for adjacent Te atoms within the square planar chain, a feature that induces significant anharmonicity in Al2Te5 monolayers. Enhanced anharmonic lattice vibrations and the accordion pattern bestow glass-like, strongly anisotropic thermal conductivity to the Al2Te5 monolayer. The calculated κL values of 1.8 and 0.5 W m-1 K-1 along the a- and b-axes at 600 K are one order of magnitude lower than those of Al2Te3, and even lower than monolayers that contain heavy cations like Bi2Te3. Moreover, the tellurium chain dominates the valence band maximum and conduction band minimum of Al2Te5, leading to a high valley degeneracy of 10, and thus a high power factor and figure of merit (zT). Using rigorous first-principles calculations of electron relaxation time, the estimated hole-doped and electron-doped zT of, respectively, 1.5 and 0.5 at 600 K is achieved for Al2Te5. The pioneering zT of Al2Te5 compared to that of Al2Te3 is rooted merely in its amorphous-like lattice thermal transport and its polytelluride chain. These findings underscore the importance of aluminum telluride and polymeric-based inorganic compounds as practical and cost-effective thermoelectric materials, pending further experimental validation.

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. The present study focuses on calculating the effect of these parameters based on the atomic model. The observed results stem from the frequencies and internal deformations, as the axial frequencies and deformations exhibit more substantial modifications compared to transverse directions. The piezoelectricity was found to depend on chirality, with the order of BNNT piezoelectricity sufficiency being in the sequence of zigzag > chirality > armchair configurations. The length of the BNNTs was also found to influence piezoelectricity, while the strain rate had no effect. The results also indicate that BNNTs can generate power in the milliwatts range, which is adequate for low-power electronic devices and Internet of Things applications. This research provides valuable insights into the piezoelectricity of chiral nanotubes and offers guidance for designing efficient energy harvesting devices.

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. In this paper, we study heat transport in different CNT bundles-homogeneous bundles consisting of the one CNT radius (curvature) and inhomogeneous bundles constructed from different CNTs with different curvatures. We also investigate the comparison between two possible thermostatting configurations: the two ends connected (TEC) case in which there is at least a direct covalently connected path between the hot and cold heat baths, and the one end connected (OEC) case in which the system can be divided at least into two parts, by a vdW interacting interface. Nonequilibrium molecular dynamics simulations have been carried out for a wide range of configurations and curvature differences. We find that, in homogeneous bundles, by increasing the number of outer CNTs, the heat conductance increases. In inhomogeneous bundles, the total heat flux shows dependence on the difference between the curvature of the core and outer CNTs. The less the difference between the curvature of the core and the outer CNTs, the more the thermal conductance in the system. By investigating the spectral heat conductance (SHC) in the system, we found that a larger curvature difference between the core and outer CNTs leads to a considerable decrease in the contribution of 0-10 THz phonons in the bundled zone. These results provide an insightful understanding of the heat transport mechanism in vdW nano-heterostructures, more important for designing nanoelectronic devices as well as systems in which asymmetry plays a significant role.

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. Collective motion of a group of fullerenes interacting with a graphyne studied and it is shown that fullerenes exhibit stable assemblies. Depending on the type of graphyne, these assemblies can have either single or double layers. The mobility of the assembled structures is also dependent on the type of the graphyne sheet. The observed properties of the motion suggests novel applications for the complexes of fullerene and monolayer graphynes.

Semi-analytical solution for the in-vitro sedimentation, diffusion and dosimetry model: surveying the impact of the Peclet number.

Reducing size of the particles to the nanoscale range gives them new physicochemical properties. Several experiments have shown cytotoxic effects for different kinds of engineered nanoparticles (ENP). In-vitro cell culture assays are widely utilized by researchers to evaluate cytotoxic effects of the ENPs. The present paper deals with the "In vitro Sedimentation, Diffusion and Dosimetry (ISDD)" model. This mathematical model uses an advection-diffusion equation with specific assumptions and coefficients to estimate the dose of the particles delivered to the cells monolayer in the culture medium. In the present work, utilizing the generalized integral transform technique (GITT), a semi-analytical solution is developed for the ISDD model. The parameters affecting the ISDD predictions are integrated into two dimensionless numbers, Pe and τ. The Pe number shows the ratio of the convective to the diffusive mass transport rates and τ is a dimensionless time parameter. The quality of the results for an extensive range of Pe and τ numbers is surveyed through application of the developed formula to two series of test cases. A comparison of the results with those obtained from numerical methods shows deviations in the numerical results at high Pe numbers. Applying the developed formula, ISDD predictions for a wide practical range of Pe and τ numbers are calculated and plotted in two- and three-dimensional plots. The curves and formula obtained in this study facilitate the achievement of ISDD predictions with higher accuracies and capabilities for verification of the results.

Nonuniversality of roughness exponent of quasistatic fracture surfaces.

Numerous experiments have indicated that the fracture front (in three dimensions) and crack lines (in two dimensions) in disordered solids and rocklike materials is rough. It has been argued that the roughness exponent ζ is universal. Using extensive simulations of a two-dimensional model, we provide strong evidence that if extended correlations and anisotropy-two features that are prevalent in many materials-are incorporated in the models that are used in the numerical simulation of crack propagation, then ζ will vary considerably with the extent of the correlations and anisotropy. The results are consistent with recent experiments that also indicate deviations of ζ from its supposedly universal value, as well as with the data from rock samples.

Shape of a wave front in a heterogenous medium.

Wave propagation in a heterogeneous medium, characterized by a distribution of local elastic moduli, is studied. Both acoustic and elastic waves are considered, as are spatially random and power-law correlated distributions of the elastic moduli with nondecaying correlations. Three models--a continuum scalar model, and two discrete models--are utilized. Numerical simulations indicate the existence, at all times, of the relation, alpha = H, where alpha is the roughness exponent of the wave front in the medium, and H is the Hurst exponent that characterizes the spatial correlations in the distribution of the local elastic moduli. Hence, a direct relation between the static morphology of an inhomogeneous correlated medium and its dynamical properties is established. In contrast, for a wave front in random media, alpha = 0 (logarithmic growth) at short times, followed by a crossover to the classical value, alpha = 1/2, at long times.

Localization of elastic waves in heterogeneous media with off-diagonal disorder and long-range correlations.

Using the Martin-Siggia-Rose method, we study propagation of acoustic waves in strongly heterogeneous media which are characterized by a broad distribution of the elastic constants. Gaussian-white distributed elastic constants, as well as those with long-range correlations with nondecaying power-law correlation functions, are considered. The study is motivated in part by a recent discovery that the elastic moduli of rock at large length scales may be characterized by long-range power-law correlation functions. Depending on the disorder, the renormalization group (RG) flows exhibit a transition to localized regime in any dimension. We have numerically checked the RG results using the transfer-matrix method and direct numerical simulations for one- and two-dimensional systems, respectively.