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

The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated by using a 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 an inversion center. Such unique characteristics could lead to a large Seebeck coefficient even at a 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 achieve high thermoelectric performance.