Interface-controlled band alignment transition and optical properties of Janus MoSSe/GaN vdW heterobilayers

摘要： Here, based on first-principles calculations, we construct theoretically two-dimensionally (2D) Janus MoSSe/GaN van der Waals (vdW) heterobilayers, and demonstrate that it has direct band structures and staggered type-II band alignments, and the gap values are modified. Moreover, the interlayer coupling and electronic field effects on electronic structures depend on interface characteristics in Janus MoSSe/GaN heterobilayers. The studies provide the idea to modify the electronic characteristics using interface characteristics in the 2D materials-based vdW heterostructures.