Related papers: Electronic structure and transport in CsBi$_4$Te$_…
Scanning tunneling microscopy and transport measurements have been performed to investigate the electronic structure and its temperature dependence in heavily Sr and Na codoped PbTe, which is recognized as one of the most promising…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor.…
Although quasiparticles in flat bands have zero group velocity, they can display an anomalous velocity due to the quantum geometry. We address the thermal and thermoelectric transport in flat bands in the clean limit with a small amount of…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
We provide a detailed quantitative analysis of transport properties in the p-wave superconducting state of Sr2RuO4. Specifically, we calculate ultrasound attenuation rate and electronic thermal conductivity within the mean field…
The thermoelectric transport properties of CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2 were characterized between 2 and 650K. As synthesized, the polycrystalline samples are found to have lower p-type carrier concentrations than single-crystalline…
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…
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…
Electrical and thermal transport properties of Cu-deficient kuramite Cu3-xSnS4 (CTS) was examined as a possible earth-abundant thermoelectric material. Crystallographic structure of CTS was characterized by partial disorder between Cu and…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in…