相关论文: First Principles Study of Zn-Sb Thermoelectrics

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…

The present work investigates the less explored thermoelectric properties of n-type GaN semiconductors by combined both the experimental and computational tools. Seebeck coefficients of epitaxial thin films of GaN were experimentally…

We report $^{59}$Co NMR and transport measurements on $n$-type filled skutterudites Ba$_x$Yb$_y$Co$_4$Sb$_{12}$ and $A$$_x$Co$_4$Sb$_{12}$ ($A$= Ba, Sr), promising thermoelectric materials. The results demonstrate consistently that a…

Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…

Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures,…

We report measurements of the electrical resistivity ($\rho$) and thermoelectric power (S) in a thin film of strained single-crystalline $\alpha$-Sn grown by molecular beam epitaxy on an insulating substrate. The temperature (T) dependence…

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…

We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…

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…

Theoretical descriptions of the Seebeck coefficient in terms of the differential electrical conductivity given by Cutler and Mott is the foundation of later works in terms of transmission function from the thermoelectric transport theory.…

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma…

Structural, electronic, and transport properties of ScNiSb, ScPdSb, and ScPtSb were investigated from first principles. Electronic band structures derived within the fully relativistic MBJLDA approach were compared with those obtained from…

PbTe is a leading mid-range thermoelectric material with a $zT$ that has been enhanced by, amongst other methods, band engineering. Here we present an experimental study of the Hall effect, quantum oscillations, specific heat, and electron…

We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…

These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…

The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…