Simulation on Field Enhanced Electron Transfer between the Interface of ZnO–Ag Nanocomposite

Abstract

By using the first-principles method, the localized electronic enhancement phenomenon of ZnO–Ag nanocomposite is investigated. It is revealed that the electron transfer between ZnO and Ag cluster results in the localized surface plasmon resonance effect in view of infrared spectra. First, the charge density distribution is simulated, it demonstrates the displacement of electron charge cloud of Ag cluster after attaching Ag to ZnO, it also indicates the charge transfer between Ag and ZnO cluster. The electronic structures are significantly modulated by an applied alternating electric field, which leads to the oscillation of electron charge cloud to generate the localized surface plasmon resonance. The distributions of local electron states in the vicinity of the Fermi level reveal the enhancement of several modes in the infrared spectra of the neutral and charged ZnO–Ag nanocomposite in electric field. Then, the investigation on the Hirshfeld charges and electrostatic potential derived charges demonstrates that the charge transport happens between Ag cluster and ZnO cluster and becomes much more obvious with the increased electric field. Finally, the simulation on the infrared vibrational spectra exhibits the significantly enhanced spectra modes of ZnO and demonstrates the influence of electric field direction and intensity on the spectral structure after the Ag cluster is attached.