Electroluminescence properties of SiN molecule under different external electric fields

Abstract

In order to find how the external electric field affects the SiN molecule completely, in the present work the density functional B3P86/6-31(g) method is adopted to optimize the ground state structure and the time dependent density functional theory TDDFT/6-31(g) is used to study the absorption spectra, emission spectra, excited energies, oscillator strengths and dipole moments of SiN molecule under different external electric fields. We find that the absorption spectrum, excited energy, oscillator strength and dipole moment of SiN molecule are affected strongly by external electric field. One of the valuable results is that the absorption spectra in violet light and blue wavelength ranges of SiN molecule each have a red shift. The luminescence mechanism of visible light for SiN molecule is also investigated and compared with the experimental data.