Transition-metal sulfides, such as 1T- and 2H-TaS₂, are attracting considerable interest in modern condensed matter physics for their diverse behaviors of the Mott state, peculiar charge-density-wave phase and superconductivity. The intrinsically low thermal conductivities along the cross-plane direction can advantage the potential high thermoelectric performance; yet, their insignificant power factors severely hampered the practical applications as thermoelectric devices. In this perspective, we herein present a new semiconducting phase in TaS₃ with the space group C2/m predicted by the swarm-intelligence structure-searching method. The C2/m-TaS₃ phase exhibits anisotropic multivalley band dispersions, which is beneficial for electronic transport. Meanwhile, the unique structure within nanopores leads to strong anharmonic scattering, significantly reducing the lattice thermal conductivity. As a result, the calculated figure of merit ZT can reach up to 1.68 and 1.57 at 800 K for p- and n-type, respectively that is comparable with conventional thermoelectric materials (e.g. PbTe, Bi₂Te₃). Therefore, our calculation reveals that the C2/m-TaS₃ phase can be a potential high-performance candidate as non-toxic and eco-friendly thermoelectrics, and will stimulate further experimental exploration for understanding and tailoring thermoelectric capability in related transition-metal sulfides.

过渡金属硫化物，如 1T- 和 2H-TaS ₂，因其具有不同的莫特态行为、特殊的电荷密度波相和超导性而在现代凝聚态物理学中引起了相当大的兴趣。沿横截面方向的固有低热导率可以有利于潜在的高热电性能；然而，它们微不足道的功率因数严重阻碍了作为热电器件的实际应用。_{从这个角度来看，我们在此提出了一个新的 TaS 3}半导体相，其空间群为C 2/ m，由群智能结构搜索方法预测。C ₂ / m -TaS 3相表现出各向异性的多谷带色散，这有利于电子传输。同时，纳米孔内的独特结构导致强非谐散射，显着降低晶格热导率。因此，对于p型和n型，计算的品质因数ZT在 800 K 时可以分别达到 1.68 和 1.57 ，这与传统的热电材料（例如PbTe、Bi ₂ Te ₃）相当。因此，我们的计算表明，C 2/ m -TaS ₃相可以作为无毒和环保热电的潜在高性能候选者，并将激发进一步的实验探索，以了解和定制相关过渡金属硫化物的热电能力。