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

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…

In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…

Energy filtering has been suggested by many authors as a means to improve thermoelectric properties. The idea is to filter away low-energy charge carriers in order to increase Seebeck coefficient without compromising electronic…

A highly phosphrous delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for…

The LnSbTe (Ln = Lanthanides) family, like isostructural ZrSiS type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we…

We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…

Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottleneck of research now. Here we report on the discovery of a few…

We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…

We present a study of the thermoelectric (Seebeck and Nernst) response in heavily overdoped, non-superconducting La$_{1.67}$Sr$_{0.33}$CuO$_4$. In spite of the electron-like curvature of the Fermi surface, the Seebeck coefficient is…

We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…

The power factor of pure p-type ZnSb has been calculated via ab initio simulations assuming that the carrier concentrations are due to the doping effect of intrinsic zinc vacancies. With a vacancy concentration close to the experimental…

SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…

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…

We report a comprehensive study on the electronic transport properties of SrZn2Ge2 single crystals. The electrical resistivity of the compound exhibits metallic behavior, following a T^2 dependence below 35 K, consistent with the Fermi…

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…

Investigation of Seebeck coefficient in ultra-wide bandgap materials presents a challenge in measurement, nevertheless, it is essential for understanding fundamental transport mechanisms involved in electrical and thermal conduction.…

W. Chr. Germs, K. Guo, R. A. J. Janssen, and M. Kemerink [1] recently measured the temperature and concentration dependent seebeck coefficient in organic thin film transistor and found the seebeck coefficient increases with carrier…

We investigate low-temperature electronic states of the series of organic conductors $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)M(C$_2$O$_4$)$_3$]G, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, and M and G represent trivalent…

We present the thermoelectric (TE) properties of LaCoO$_{3}$ compound in the temperature range 300-600 K. The experimental value of Seebeck coefficient ($\alpha$) at 300 K is found to be $\sim$635 $\mu$V/K. The value of $\alpha$ decreases…

In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…