Related papers: Thermoelectric power factor under strain-induced b…
Band convergence is a key strategy for enhancing thermoelectric (TE) performance. Herein, we demonstrate a promising approach to enhance band convergence through inducing Rashba splitting in topological insulators. Theoretically designed…
Recent first-principles electron-phonon scattering calculations of heavily-doped semiconductors suggest that a simple DOS scattering model, wherein the electronic scattering rates are assumed to be proportional to the density-of-states,…
On the basis of detailed first-principles calculations the anisotropic thermoelectric transport properties of biaxially strained silicon were studied with focus on a possible enhancement of the powerfactor. Electron as well as hole doping…
Thermoelectric properties in topological insulator Bi2Se3 are explored with multifaceted strategies, i.e., hybrid functional with strain and artificial intelligence methodology. The assessment with the experimental band gap values…
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
High Seebeck coefficient by creating large density of state (DOS) around the Fermi level through either electronic structure modification or manipulating nanostructures, is commonly considered as a route to advanced thermoelectrics.…
The thermoelectric power S and the thermal conductivity k of stoichiometric and vacancy-doped CaB6 have been measured between 5 and 300 K. The thermopower of both materials is surprisingly large at room temperature. Across the whole covered…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
To increase the performance of thermoelectric materials, the electronic parameters in the figure of merit must be improved. In this paper, we use full, numerical band structures and solve the Boltzmann equation in the relaxation time…
In this paper we explore the different mechanisms that affect the thermopower of a band insulating perovskite (in this case, SrTiO$_3$) when subject to strain (both compressive or tensile). We analyze the high temperature, entropy dominated…
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…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
A particularly promising pathway to enhance the efficiency of thermoelectric materials lies in the use of resonant states, as suggested by experimentalists and theorists alike. In this paper, we go over the mechanisms used in the literature…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times resulting from all relevant phonon interactions…
Science-driven design of future thermoelectric materials requires a deep understanding of the fundamental relationships between microstructure and transport properties. Grain boundaries in polycrystalline materials influence the…
SnTe is a potential thermoelectric material in the mid temperature range. Detailed techniques to enhance the figure of merit by increasing the Power Factor, and reducing thermal conductivity, of SnTe-based TE materials are discussed. The…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…