Related papers: Giant Anharmonic Phonon Scattering in PbTe
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
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…
Thermoelectric material provides a high hope for converting harmful and useless heat into useful energy, electricity. It can also be used as solid state Peltier coolers in integrated circuits, an outstanding challenge for electronic…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
Improving the figure of merit $zT$ of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the power factor is to align the band extremum and achieve high…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
The temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and density functional theory (DFT) calculations. Observation of…
Nanostructured semiconducting alloys obtain ultra-low thermal conductivity as a result of the scattering of phonons with a wide range of mean-free-paths (MFPs). In these materials, long-MFP phonons are scattered at the nanoscale boundaries…
Because electrons and ions form a coupled system, it is a priori clear that the dynamics of the lattice should reflect symmetry breaking within the electronic degrees of freedom. This has been recently clearly evidenced for the case of…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
We show that the anomalous decrease in the thermal conductivity of cuprates below 300 mK, as has been observed recently in several cuprate materials including Pr$_{2-x}$Ce$_x$CuO$_{7-\delta}$ in the field-induced normal state, is due to the…
A quantum Langevin model, similar to models used recently for optomechanics, was used to predict intermodulation phonon sidebands (IPS). Ab initio calculations of anharmonic phonons in rocksalt NaBr showed these spectral features as…
We report the discovery of temperature-invariant ultralow thermal conductivity ($\kappa$) in monolayer $\beta'$-In$_2$Se$_3$, a two-dimensional ferroelectric crystal with in-plane polarization. Using a combination of generalized Wigner…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Many crystalline solids possess strongly anharmonic soft phonon modes characterized by diminishing frequency as temperature approaches a critical point associated with a symmetry breaking phase transition. While electron-soft phonon…
The lead-free halide double perovskite class of materials offers a promising venue for resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide perovskites. We present a first-principles study of the…
Crystalline compounds exhibiting low-frequency rattling phonons constitute an important class of high-performance thermoelectrics owning to their intrinsically very low lattice thermal conductivity ($\kappa_{l}$). Theoretical approach that…
The temperature dependence of the phonon spectrum in the superconducting transition metal dichalcogenide 2H-NbS$_2$ is measured by diffuse and inelastic x-ray scattering. A deep, wide and strongly temperature dependent softening, of the two…
Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low…