相关论文: LaPtSb: a half-Heusler compound with high thermoel…

Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's…

In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and has exhibited unexpected electronic properties compared with…

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…

Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…

Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,…

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time…

Half-Heusler phases have gained recently much interest as thermoelectric materials. Screening of possible systems was performed by ab-initio simulation using VASP-software. The energy-versus-Volume (E(V)) curves were calculated and…

YPtBi, a topological semimetal with very low carrier density, was recently found to be superconducting below $T_\mathrm{c} = 0.77$\,K. In the conventional theory, the nearly vanishing density of states around the Fermi level would imply a…

We solved the Anderson Lattice Hamiltonian to get the energy bands of a strongly correlated semiconductor by using slave boson mean field theory. The transport properties were calculated in the relaxation-time approximation,and the…

Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…

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…

Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not…

Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity…

We investigated six heavy element bismuth-based 18-VEC half-Heusler alloys CoTiBi, CoZrBi, CoHfBi, FeVBi, FeNbBi, and FeTaBi by first principles approach, in search of better thermoelectric prospects. The motivation is driven by expected…

Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…

The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The…

The electronic structures of tetragonally distorted half-Heuselr compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density…

Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion…