“…These computational approaches can facilitate the determination of dominant defects and dopability of certain TE materials, thereby providing significant promise for the exploration of new TE materials. 48,54,55 Many recently published reviews summarize the advances in state-of-the-art TE materials, such as tellurides, [56][57][58][59][60][61][62] selenides, 59,[63][64][65][66][67][68][69] sulfides, 63,70 oxides, 71,72 silicides, [73][74][75] antimonides, 76 half-Heusler, 77,78 Zintl phases, 79 clathrates, 80 organics, [81][82][83][84][85][86] carbon nanotubes, 87,88 materials with 2D structures, [89][90][91][92] and nanowirebased TE materials. 93 Other comprehensive reviews discuss the strategies for optimizing the TE properties from the perspective of chemical bonding, 16,94 band engineering, …”