Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Study.

High-throughput calculations can be applied to a large number of compounds, in order to discover new useful materials. In the present work, ternary intermetallic compounds are investigated, to find new potentially interesting materials for thermoelectric applications. The screening of stable nonmetallic compounds required for such applications is performed by calculating their electronic structure, using DFT methods.

On the structure and electronic properties of FeVWAl thin films.

A very large thermoelectric figure of merit ZT = 6 at 380 K has recently been reported for Fe2V0.8W0.2Al in the thin-film form (B.

Stabilization of Metastable Thermoelectric Crystalline Phases by Tuning the Glass Composition in the Cu-As-Te System.

Recrystallization of amorphous compounds can lead to the stabilization of metastable crystalline phases, which offers an interesting way to unveil novel binary or ternary compounds and control the transport properties of the obtained glass ceramics. Here, we report on a systematic study of the Cu-As-Te glassy system and show that under specific synthesis conditions using the spark-plasma-sintering technique, the α-AsTe and β-AsTe binary phases and the previously unreported AsTe phase can be selectively crystallized within an amorphous matrix. The microstructures and transport properties of three different glass ceramics, each of them containing one of these phases with roughly the same crystalline fraction (∼30% in volume), were investigated in detail by means of X-ray diffraction, scanning electron microscopy, neutron thermodiffraction, Raman scattering (experimental and lattice-dynamics calculations), and transport-property measurements.

Crystal Structure, Stability, and Physical Properties of Metastable Electron-Poor Narrow-Gap AlGe Semiconductor.

We report for the first time the full crystal structure, the electronic structure, the lattice dynamics, and the elastic constants of metastable monoclinic AlGe. In addition to ultrarapid cooling techniques such as melt spinning, we show the possibility of obtaining monoclinic AlGe by water-quenching in a quartz tube. Monoclinic AlGe and rhombohedral AlGe are competing phases with similar stability since they both begin to decompose above 230 °C.

Effect of Isovalent Substitution on the Electronic Structure and Thermoelectric Properties of the Solid Solution α-AsTeSe (0 ≤ x ≤ 1.5).

We report on the influence of Se substitution on the electronic band structure and thermoelectric properties (5-523 K) of the solid solution α-AsTeSe (0 ≤ x ≤ 1.5). All of the polycrystalline compounds α-AsTeSe crystallize isostructurally in the monoclinic space group C2/m (No.