Related papers: Temperature induced band convergence, intervalley …
The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band…
The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is…
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…
We present a first principles based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and $\Sigma$ valleys in <200b>$p$-type PbTe, accounting for their thermally induced shifts. Our calculated values of…
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…
Rock-salt structured chalcogenides, such as PbTe, PbSe, and SnTe, are the top candidates for mid-temperature thermoelectric applications, and their p-type thermoelectric efficiencies can be enhanced via aligning the valence bands. Here, we…
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…
Complex electronic band structures, with multiple valleys or bands at the same or similar energies can be beneficial for thermoelectric performance, but the advantages can be offset by inter-valley and inter-band scattering. In this paper,…
Band convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck…
We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
An efficient approach to improve the thermoelectric performance of materials is to converge their electronic bands, which is known as band engineering. In this regard, lots of effort have been made to further improve the thermoelectric…
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…
We present an analysis of the thermoelectric properties of of $n$-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
Despite being the archetypal thermoelectric material, still today some of the most exciting advances in the efficiency of these materials are being achieved by tuning the properties of PbTe. Its inherently low lattice thermal conductivity…
Scanning tunneling microscopy and transport measurements have been performed to investigate the electronic structure and its temperature dependence in heavily Sr and Na codoped PbTe, which is recognized as one of the most promising…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
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 this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…