Related papers: Origin of efficient thermoelectric performance in …
Using the \emph{ab initio} evolutionary algorithm (implemented in USPEX) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric…
Nano-structuring is an extremely promising path to high performance thermoelectrics. Favorable improvements in thermal conductivity are attainable in many material systems, and theoretical work points to large improvements in electronic…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
We describe a theory on photo-thermoelectric properties of a semiconductor, which include photo-conductivity, photo-Seebeck coefficient, and photo-Hall effect. We demonstrate that these properties provide a powerful tool for the study of…
The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue compounds with the same structure. A promising candidate that emerged recently is germanium selenide (GeSe). Here, using…
The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times resulting from all relevant phonon interactions…
The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…
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…
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…
Resistivity, Hall effect, Seebeck coefficient, thermal conductivity, heat capacity, and magnetic susceptibility data are reported for CrSb2 single crystals. In spite of some unusual features in electrical transport and Hall measurements…
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…
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…
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)…
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles investigation of the dominant scattering mechanisms governing…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy…
Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Topological Insulators are the best thermoelectric materials involving a sophisticated physics beyond their solid state and electronic structure. We show that exists a topological contribution to the thermoelectric effect that arise between…
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…