Ground state properties and excitation properties of ZnSe under different external electric fields

Abstract

The Hartree-Fork (HF) method with LANL2DZ basis set is used to investigate the equilibrium structures, atomic charge distributions, the highest occupied molecular orbital (HOMO) energy levels, the lowest unoccupied molecular orbital (LUMO) energy levels, energy gaps, dipole moments, harmonic frequencies and infrared intensities of ZnSe under different external electric fields ranging from -0.025 to 0.040 a.u. The excitation energies, transition wavelengths and oscillator strengths under the same external electric fields are calculated by the time-dependent-HF method. The results show that the bond length and electric dipole moment are proved to be first decreasing, and then increasing with the variation of the external field; the total energy is found to decrease linearly with the variation of external field; but the HOMO energy and energy gap are proved to increase with the variation of external field. The harmonic frequency and LUMO energy are found to first increase, and then decrease, but the infrared intensities are proved to first decrease, and then increase. The external electric field has significant effect on the excitation properties of ZnSe molecule. The excited energies from ground state to the first nine excited states are found to increase, and the transition wavelengths are decreasing with the variation of the external field. Meanwhile, the strongest excited state becomes very weak, and the weak excited state becomes strongest by the external field. The excitation properties of ZnSe material can be changed with external electric field.