Spin-orbital coupling effect on the power factor in semiconducting transition-metal dichalcogenide monolayers

The electronic structures and thermoelectric properties of semiconducting transition-metal dichalcogenide monolayers MX2 (M = Zr, Hf, Mo, W and Pt; X = S, Se and Te) are investigated by combining first-principles and Boltzmann transport theory, including spin-orbital coupling (SOC). It is found that the gap decrease increases from S to Te in each cation group when the SOC is opened. The spin-orbital splitting has the same trend with the gap reducing. The calculated results show that SOC has a noteworthy detrimental effect on the p-type power factor, while it has a negligible influence in n-type doping except for the W cation group, which can be understood by considering the effects of SOC on the valence and conduction bands. For WX2 (X = S, Se and Te), SOC leads to an observable enhanced power factor in n-type doping, which can be explained by SOC-induced band degeneracy, namely the bands converge. Among all of the cation groups, the Pt cation group shows the highest Seebeck coefficient, which leads to the best power factor, if we assume that the scattering time is fixed. The calculated results show that MS2 (M = Zr, Hf, Mo, W and Pt) have the best p-type power factor of all the cation groups, and that MSe2 (M = Zr and Hf), WS2 and MTe2 (M = Mo and Pt) have a more excellent n-type power factor in their respective cation group. Therefore, these results may be useful for further theoretical prediction or experimental research of excellent thermoelectric materials from semiconducting transition-metal dichalcogenide monolayers.