Tuning the electronic and optical properties of Blue P/MoSeS and Blue P/MoSSe van der Waals heterostructure via biaxial strain

Highlights: • It is concluded that Blue P/MoSSe and Blue P/MoSeS vdW heterostructures has a band gap, which is smaller than the monolayer Blue P and MoSe2 structure, and its band gap is 0.775 eV and 1.249 eV by the first-principles study. • In the absence of strain, its energy band value is the largest. Under compress, its energy band value decreases slowly, but under stretch, its energy band value decreases to metallic properties. The formation of the heterojunction can change the light performance very well. Under the visible light, the adsorption efficiency is greatly increased. • Under different strain, the charge density and the charge density difference change with the variation of the strain. • This work reveals that the electronic structure and optical properties of Blue P/MoSSe and Blue P/MoSeS vdW heterostructures are changed under strain. In the present work, by using the first-principles study, strain engineering is used to module the band gap transition of two novel van der Waals (vdW) heterostructures based on 2D Blue Phosphorene (Blue P) supported on MoSSe and MoSeS, producing Blue P/MoSSe and MoSeS bilayer systems. The results show that the biaxial strain is more effective for controlling the electronic properties of Blue P/MoSSe and MoSeS vdW heterostructures. The band gap of Blue P/MoSSe and MoSeS vdW heterostructures increases when increasing the strain value from −8% to −4%, whereas after −4% strain value not increases in the band gap is observed. The band gap of Blue P/MoSSe and MoSeS vdW heterostructures increased and reached the maximum of 0.755 and 1.249 eV at strain value of −4%, and it decreased with further increasing of strain value. We can see that the absorption edge of Blue P/MoSSe and Blue P/MoSeS is more to the left, about 1.3 e V greater than 1.5e V (Blue P and MoSSe and MoSeS). The present work provides an effective avenue to tune the electronic structure and band gap of Blue P/MoSSe and MoSeS vdW heterostructures.