Structure Deformation, Spectral Properties, Reaction Activity of (ZnSe)_<i>n</i>(<i>n</i> = 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) _<i>n</i> (<i>n</i> = 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) _<i>n</i> (<i>n</i> = 3 and 6). The external electric field can change the shape of (ZnSe)₃ from a plane to three-dimensional and stretch (ZnSe) _<i>n</i> (<i>n</i> = 3 and 6) along the direction of the electric field and induce a significant dipole moment transformation (direction and magnitude). This is mainly attributed to the polarization of atoms under the external electric field, which leads to the movement of charges and the movement of charged atoms due to the force. Additionally, the EEF can lower the HOMO-LUMO gap and regulate the UV-vis spectra to form new absorption bands in the visible or near-infrared range, and thus enables (ZnSe) _<i>n</i> (<i>n</i> = 3 and 6) to display color, and is hopeful to regulate the (ZnSe) _<i>n</i> (<i>n</i> = 3 and 6) to present different fluorescence emission wavelengths. Finally, theoretical calculations reveal that the EEF can change the distribution of electrophilic or nucleophilic reaction sites of (ZnSe) _<i>n</i> (<i>n</i> = 3 and 6). In view of the structural deformation and characteristic change of (ZnSe) _<i>n</i> (<i>n</i> = 3 and 6) under the EEF, designing deformable materials driven by EEF is promising, and it is foreseeable that semiconductor clusters with different properties can be designed to be adjusted according to the strength and direction of the applied EEF.