Related papers: Electron-phonon scattering and thermoelectric tran…
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles investigation of the dominant scattering mechanisms governing…
Band alignment (or band convergence) is a strategy suggested to provide improvements in the thermoelectric power factor (PF) of materials with complex bandstructures. The addition of more bands at the energy region that contributes to…
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…
Both the semi-classical and quantum transport properties of F-doped SnO$_2$ thick films ($\sim$1\,$\mu$m) were investigated experimentally. It is found that the resistivity caused by the thermal phonons obeys Bloch-Gr\"{u}neisen law from…
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could…
Whereas electron-phonon scattering typically relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons conserves total momentum and can lead to a coupled electron-phonon liquid with unique…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Prior experimental studies showed that nanowires are promising structures for improving the thermoelectric performance of practical thermoelectric materials due to the strongly induced phonon-boundary scattering. However, few studies…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
The effects of very low temperature on the electron transport in a [110] and [100] axially aligned unstrained silicon nanowires (SiNWs) are investigated. A combination of semi-empirical 10-orbital tight-binding method, density functional…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
Topological insulators are a novel class of quantum materials characterized by protected gapless surface or edge states but insulating bulk states which is due to presence of spin-orbit interactions and time-reversal symmetry. Such an…
Motivated by the recent heat transport experiments in 2D antiferromagnets, such as La$_2$CuO$_4$, where the exchange coupling $J$ is larger than the Debye energy $\Theta_{\rm D}$, we discuss different types of relaxation processes for…
Using a theory which treats on equal footing transport of excited electrons and electron-phonon scattering, we are able to explain the temperature dependence of the relaxation time in Cu as recently observed by Petek, Nagano, and Ogawa. We…
The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…
We study nondiffusive thermal transport by phonons at small distances within the framework of the Boltzmann transport equation (BTE) and demonstrate that the transport is significantly affected by the distribution of phonons emitted by the…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…