First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS₂/WSe₂ hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS₂/WSe₂ heterostructures considered in this work. The AB-2 stacking SiS₂/WSe₂ hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS₂/WSe₂ heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

Antimonene is found to be a promising material for two-dimensional optoelectronic equipment due to its broad band gap and high carrier mobility. The van der Waals heterostructure, as a unique structural unit for the study of photoelectric properties, has attracted great attention. By using ab initio density functional theory with van der Waals corrections, we theoretically investigated the structural and electronic properties of the heterostructures composed of antimonene and monolayer MoS₂. Our results revealed that the Sb/MoS₂ hetero-bilayer is an indirect semiconductor with type-II band alignment, which implies the spatial separation of photogenerated electron–hole pairs. Due to the weak van der Waals interlayer interactions between the adjacent sheets of the hetero-bilayer systems, the band structures of isolated antimonene and monolayer MoS₂ are preserved. In addition, a tunable band gap in Sb/MoS₂ hetero-bilayer can be realized by applying in-plane biaxial compressing/stretching. When antimonene and monolayer MoS₂ are stacked into superlattices, the indirect semiconductors turn into direct semiconductors with the decreased band gaps. Our results show that the antimonene-based hybrid structures are good candidate structures for photovoltaic devices.