Related papers: Hole-doped cobalt-based Heusler phases as prospect…
Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE)…
The thermoelectric transport properties of $\text{Bi}_2\text{Te}_3/\text{Sb}_2\text{Te}_3$superlattices are analyzed on the basis of first-principles calculations and semi-classical Boltzmann theory. The anisotropy of the thermoelectric…
We have performed a comprehensive set of first principles calculations to study the structural, elastic, electronic, magnetic and transport properties of new quaternary Heusler compounds CoZrMnX (X =Al, Ga, Ge, In). The results showed that…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
The electronic, phonon, and thermoelectric properties of a two-dimensional HfS2 monolayer are investigated by using the first-principles calculations combined with the Boltzmann transport theory. The band valleys of the HfS2 monolayer can…
Half-Heusler compounds with 18 valence electrons are semi-conducting. It will be shown that doping with electrons results in half-metallic ferromagnets, similar to the case of diluted semi-conductors. CoTiSb is known to be a semi-conducting…
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 theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime.…
We investigate the doping-dependence of the Seebeck coefficient, as calculated from the Kelvin formula, for the Fermi Hubbard model using determinantal quantum Monte Carlo simulations. Our key findings are: (1) Besides the expected hole to…
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…
Thermoelectric materials operating at cryogenic temperatures are in high demand for efficient cooling and power generation in applications ranging from superconductors to quantum computing. The narrow band-gap semiconductor FeSb2, known for…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We investigate the thermoelectric properties of ${\beta}$-FeSi$_{\text2}$ using first principles electronic structure and Boltzmann transport calculations. We report a high thermopower for both \textit{p}- and \textit{n}-type…
N-type Bi100-xSbx alloys have the highest thermoelectric figure of merit (zT) of all materials below 200K; here we investigate how filling multiple valence band pockets at T and H-points of the Brillouin zone produces high zT in p-type…
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
The anisotropic thermoelectric transport properties of bulk silicon strained in [111]-direction were studied by detailed first-principles calculations focussing on a possible enhancement of the power factor. Electron as well as hole doping…
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…
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,…