Tuning the photoelectric properties of ZrS2/ZrSe2 heterojunction via shear strain and electric field

This paper uses the first principle calculation method based on density functional theory to systematically analyze the effects of different stacking modes, shear strain, and electric fields on the photoelectric properties of ZrS₂/ZrSe₂ heterojunction. Firstly, we analyze five different stacking modes and select the mode with the lowest formation energy. At the same time, ZrS₂/ZrSe₂ is a heterostructure with a direct band gap by shear strain and applied electric field calculation and analysis. The stability of the structure is proved by calculating the phonon spectrum. The shear strain and the applied electric field can effectively regulate the band gap of ZrS₂/ZrSe₂ heterostructures. The heterostructures have metallic properties when the electric field is 0.8 V/Å. The shear strain and the applied electric field can significantly change the dielectric constant of the ZrS₂/ZrSe₂ heterostructure and the charge retention ability of the heterostructure. The optical absorption and reflection ability of ZrS₂/ZrSe₂ heterostructure is enhanced under the action of the electric field. However, the absorption and reflection ability is significantly reduced when the electric field size is 0.8 and −0.05 V/Å. It shows that the applied electric field has a practical regulation effect on optical absorption and reflection. These findings broaden the potential applications of ZrS₂/ZrSe₂ heterostructures in optoelectronics.