Screening of thermoelectric silicides with atomistic transport calculations.

More than 1000 crystalline silicide materials have been screened for thermoelectric properties using first-principles atomistic calculations coupled with the semi-classical Boltzmann transport equation. Compounds that contain radioactive, toxic, rare, and expensive elements as well as oxides, hydrides, carbides, nitrides, and halides have been neglected in the study. The already well-known silicides with good thermoelectric properties, such as SiGe, Mg2Si, and MnSix, are successfully predicted to be promising compounds along with a number of other binary and ternary silicide compositions. Some of these materials have only been scarcely studied in the literature, with no thermoelectric properties being reported in experimental papers. These novel materials can be very interesting for thermoelectric applications provided that they can be heavily doped to give a sufficiently high charge carrier concentration and that they can be alloyed with isoelectronic elements to achieve adequately low phonon thermal conductivity. The study concludes with a list of the most promising silicide compounds that are recommended for further experimental and theoretical investigations. [ABSTRACT FROM AUTHOR]