Structure Deformation, Spectral Properties, Reaction Activity of (ZnSe) ( = 3 and 6) under the External Electric Field.

This work presents a regulation effect of external electric fields on geometric structures, spectral properties, and reaction activity of (ZnSe) ( = 3 and 6) on the basis of density functional theory. The results show that the external electric field has a regulatory effect on all aspects of (ZnSe) ( = 3 and 6). The external electric field can change the shape of (ZnSe) from a plane to three-dimensional and stretch (ZnSe) ( = 3 and 6) along the direction of the electric field and induce a significant dipole moment transformation (direction and magnitude).