First-principles study of the thermoelectric properties of quaternary tetradymite BiSbSeTe2

TL;DR

This study uses first-principles calculations to explore the thermoelectric properties of BiSbSeTe2, revealing its potential for high efficiency due to unique electronic and phonon transport characteristics.

Contribution

It provides the first detailed analysis of BiSbSeTe2's thermoelectric properties, highlighting the effects of Rashba splitting and ultralow thermal conductivity.

Findings

Rashba splitting bands enhance Seebeck coefficient.

Ultralow lattice thermal conductivity observed.

ZT value of ~2.0 at 500 K indicating high thermoelectric efficiency.

Abstract

The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting bands induced by the absence of inversion center. Such unique characteristic could lead to a large Seebeck coefficient even at relatively higher carrier concentration. Besides, we find an ultralow lattice thermal conductivity of BiSbSeTe2, especially along the interlayer direction, which can be traced to the extremely small phonon relaxation time mainly induced by the mixed covalent bonds. As a consequence, a considerably large ZT value of ~2.0 can be obtained at 500 K, indicating that the unique lattice structure of BiSbSeTe2 caused by isoelectronic substitution could be an advantage to achieving high thermoelectric performance.