Optical Absorption Spectra and Dynamic Jahn-Teller Effect of V2+ Ions in ZnSe

Abstract

The Hamiltonian matrices for 3d3 ions in a cubic crystal field are introduced, based on a molecular orbital model, including the electronic Coulomb and tetrahedral crystal-field interactions and the spin-orbit coupling. The optical absorption spectra of V2+ ions in ZnSe are studied. Moreover, the various additional levels found close to 5680 cm−1 are considered. These levels are assumed to result from the dynamic Jahn-Teller splitting within the excitation levels 2T2 and 2T1 in ZnSe:V2+. The good agreement between the present results and the experimental observations indicates that the contribution of the covalence reduction factors NE and NT2 and of the Racah parameter A to the optical absorption spectra of V2+ ions in ZnSe is important. However, most of the previous theoretical studies of these spectra in ZnSe:V2+ have neglected the Racah parameter A, based on the classical crystalfield model. A significant charge-transfer effect found in recent works is confirmed in ZnSe:V2+.