Related papers: Characterization of rattling in relation to therma…
The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting…
Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…
We investigate the role of rattling guest atoms on the lattice thermal-conductivity of a type-I clathrate Ba$_{8}$Ga$_{16}$Ge$_{30}$ by first-principles lattice dynamics. Comparing phonon properties of filled and empty clathrates, we show…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
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…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Organic semiconductors have attracted increasing interest as thermoelectric converters in recent years due to their intrinsically low thermal conductivity compared to inorganic materials. This boom has led to encouraging practical results,…
The pure CsPbBr$_3$ perovskite is an archetypal example of a strongly anharmonic crystal that poses a major challenge for computational methods to describe its thermodynamic properties. Its lattice dynamics exhibits characteristics of a…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
Phonon scattering by electrons, or "phonon-electron scattering", has been recognized as a significant scattering channel for phonons in materials with high electron concentration, such as thermoelectrics and nanoelectronics, even at room…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this work, through the Boltzmann transport equation scheme and…
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…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…