Related papers: Mapping Thermoelectric Transport in a Multicompone…
We examine the influence of collective excitations on the transport properties (resistivity, magneto- optical conductivity) for semimetals, focusing on the case of bismuth. We show, using an RPA approximation, that the properties of the…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
Understanding lattice dynamics is crucial for effective thermal management in high-power electronic devices because phonons dominate thermal transport in most semiconductors. This study utilizes complementary inelastic X-ray and neutron…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…
We report the enhancement of the thermoelectric power (TEP) in graphene with extremely low disorder. At high temperature we observe that the TEP is substantially larger than the prediction of the Mott relation, approaching to the…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Scattering theory is a standard tool for the description of transport phenomena in mesoscopic systems. Here, we provide a detailed derivation of this method for nano-scale conductors that are driven by oscillating electric or magnetic…
The flow of charge and entropy in solids usually depends on collisions decaying quasiparticle momentum. Hydrodynamic corrections can emerge, however, if most collisions among quasiparticles conserve momentum and the mean-free-path…
Transport properties provide important information about the mobility, elastic and inelastic of scattering of excitations in solids. Heat transport is well understood for phonons and electrons, but little is known about heat transport by…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
Using the atomistic nonequilibrium Green's function, we find that thermal conductance of carbon nanotubes with presence of topological lattice imperfects is remarkably reduced, due to the strong Rayleigh scattering of high-frequency…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…