A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide

Abstract

Recently, lanthanide ion doped yttrium oxide (Y2O3) compounds have been attracting attention in applications concerning opto-electronic materials such as laser devices and field-emission displays. Consequently, study on the excited state of lanthanide ion doped Y2O3 is of major significance. In the present work, we report studies performed on the electronic excited states of undoped and Eu3+ doped Y2O3 as well as yttrium oxy-sulphide (Y2O2S) clusters using the time dependent density functional theory method to unveil the influence of europium ion in yttrium oxide compounds. The ground state electronic properties of undoped and europium ion doped clusters at different spin multiplicities were obtained using the density functional theory method. The calculated results were compared with the available experimental results. The calculated absorption spectrum of Eu doped Y2O3 cluster shows quantitative agreement with experimental spectra. The absorption spectra of europium ion doped Y2O3 and Y2O2S clusters have shown additional bands in the higher wavelength region due to the transitions between f-orbitals in the europium ion.