Related papers: Thermoelectric properties of half-Heusler $\mathrm…
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann…
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…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the…
Half-Heusler (HH) alloys are potential thermoelectric materials for use at elevated temperatures due to their high Seebeck coefficient and superior mechanical and thermal stability. However, their enhanced lattice thermal conductivity is…
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…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
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,…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
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 $\mathrm{Bi_2Te_3}$…
The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…
We compute the thermoelectric and thermal transport in the weakly disordered non-Fermi liquid phase of the Luttinger semimetals at zero doping, where the decay rate associated with the (strong) Coulomb interactions is much larger than the…