Thermoelectric Potential of OsAl2 Chimney LadderCompound: a Theoretical Investigation

We report on the theoretical study of the structural and electronic properties of OsAl2 compound belonging to chimney ladder (CLs) phases. We used the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The Boltzmann semi-classical transport equations were employed to investigate the thermoelectric properties. The type-MoSi2 structure was found to be the most favorable phase to crystallize OsAl2. In addition, the gap between the valence and conduction bands was calculated to be about 0.358 eV, indicating thereby an indirect band gap semiconducting nature. The thermoelectric properties, such as Seebeck coefficient, electrical conductivity, power factor, thermal conductivity, and figure of merit, were also calculated as a function of chemical potential, for a large range of temperatures, starting from room temperature and ending at 900 degrees K. Our results demonstrate high thermoelectric performance with an important merit factor value of about 0.90, which is close to unity, hence revealing that the investigated OsAl2 material has a true potential for thermoelectric applications.

Automated summary

Theoretical study on OsAl2 compound shows promising thermoelectric performance with a significant merit factor value, indicating its true potential for thermoelectric applications.