Entropy-Boosting Intrinsic Elemental Disorder for Advanced Thermoelectric Performance in MoSSe.

Entropy design, facilitated by disorder, emerges as a crucial strategy for the performance enhancement of thermoelectric materials. The characteristic average multielement composition of Janus MoSSe offers an opportunity to introduce intrinsic elemental disorder by altering the positions of different atoms, thereby boosting entropy. Here, we explored the thermoelectric performance of the initial MoSSe and various constructed disordered structures through first-principles calculations.

Engineering Symmetry Breaking in Twisted MoS-MoSe Heterostructures for Optimal Thermoelectric Performance.

Engineering symmetry breaking in thermoelectric materials holds promise for achieving an optimal thermoelectric efficiency. van der Waals (vdW) layered transition metal dichalcogenides (TMDCs) provide critical opportunities for manipulating the intrinsic symmetry through in-plane symmetry breaking interlayer twists and out-of-plane symmetry breaking heterostructures. Herein, the symmetry-dependent thermoelectric properties of MoS and MoSe obtained via first-principles calculations are reported, yielding an advanced ZT of 2.