Related papers: First Principles Study of Zn-Sb Thermoelectrics
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 crystal structure and numerous normal and superconducting state properties of layered tetragonal (P4/nmm) LaFeAsO, with F-doping of 11 %, are reported. Resistivity measurements give an onset transition temperature Tc = 28.2 K, and low…
Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
As-Based Zintl compounds Ba1-xKxCd2As2 crystallized in the CaAl2Si2-type structure (space group P3-m1) were prepared using solid-state reactions followed by hot-pressing. We have successfully substituted K for Ba up to x = 0.08, producing…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
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.…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
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…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…
We theoretically investigate how each orbital and valley play a role for high thermoelectric performance of SnSe. In the hole-doped regime, two kinds of valence band valleys contribute to its transport properties: one is the valley near the…
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
By using ab initio electronic structure calculations here we report the three new full Heusler alloys which are possessing very good thermoelectric behavior and expected to be synthesized in the laboratories. These are Fe2 ScP, Fe2 ScAs and…
We study the interacting transport properties of twisted bilayer graphene (TBG) using the topological heavy-fermion (THF) model. In the THF model, TBG comprises localized, correlated $f$-electrons and itinerant, dispersive $c$-electrons. We…
Heusler-type Fe2VAl compound is a promising thermoelectric candidate with non-magnetic ground state. The present work investigates the Seebeck coefficient (S) of Fe2VAl in the temperature region 300 to 620 K with the help of experimental…
Kondo insulator FeSb$_2$ with large Seebeck coefficient would have potential in thermoelectric applications in cryogenic temperature range if it had not been for large thermal conductivity $\kappa$. Here we studied the influence of…
Although the band topology of ZrGeSe has been studied via magnetic torque technique, the electronic transport behaviors related to the relativistic Fermions in ZrGeSe are still unknown. Here, we first report systematic electronic transport…
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…
Pressure dependence of electronic structures and thermoelectric properties of $\mathrm{Mg_2Sn}$ are investigated by using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC). The corresponding value of…