Theoretical simulation on the excited state properties: Effect of lanthanide ion dopant in yttrium oxide and yttrium oxy-sulphide

摘要

Recently, lanthanide ion doped yttrium oxide (Y{sub}2O{sub}3) 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 yttrium oxide is of major significance. In the present work we report studies performed on the electronic excited states of pure, Eu{sup}(3+) and Er{sup}(3+) doped Y{sub}2O{sub}3 as well as Y{sub}2O{sub}2S clusters using time dependent density functional theory method to unveil the influence of lanthanide ion in yttrium oxide compounds.