Band offset trends in IV–VI layered semiconductor heterojunctions

The band offsets between semiconductors are significantly associated with the optoelectronic characteristics and devices design. Here, we investigate the band offset trends of few-layer and bulk IV-VI semiconductors MX and MX2(M = Ge, Sn; X = S, Se, Te). For common-cation (anion) systems, as the atomic number increases, the valence band offset of MX decreases, while that of MX2has no distinct change, and the physical origin can be interpreted using band coupling mechanism and atomic potential trend. The band edges of GeX2system straddle redox potentials of water, making them competitive candidates for photocatalyst. Moreover, layer number modulation can induce the band offset of GeSe/SnS and GeSe2/GeS2heterojunction undergoing a transition from type I to type II, which makes them suitable for optoelectronic applications.