Band structure engineering of SnS2/polyphenylene van der Waals heterostructure via interlayer distance and electric field

Constructing a van der Waals heterostructure (vdWH) by stacking different two-dimensional (2D) materials has been considered to be an effective strategy to obtain the desired properties. Here, based on first-principle methods, we systematically explored the electronic structures of 2D SnS2/polyphenylene vdWH. The theoretical results predicted that vdWH exhibited type-II band alignment, which realized effective separation of carriers. The band gap values could be tuned effectively by interlayer coupling effects. Moreover, the vertical electric field not only modulated the band gap, but also transformed the type-II band alignment to type-I or type-III band alignment, realizing multi-functional device applications. Thus, these predicted results reveal the possibility of realizing next-generation electronic applications for 2D SnS2/polyphenylene-based materials.