Electronic and optical properties of Ho-doped BYF crystal

Abstract First-principles methods have been applied to explore the electronic and optical properties of BYF single crystals heavily doped with the Ho3+ ion (16.33 and 30.36 mol%). The electronic properties calculations manifest that the top of the valence band is dominated by 2p-orbitals of the F atoms and 4f-orbitals of the Ho atoms. The new defect states are dominated by 4f-orbitals of the Ho atoms which exist in the forbidden band. The principal absorption at around 5.13 eV (241.7 nm) and 5.75 eV (215.7 nm) occurs in ultra-violet range owing to the electronic transitions from the occupied 2p-orbitals of the F atoms as well as 4f-orbitals of the Ho atoms to empty 4f-orbitals of neighboring Ho atoms. Moreover, the influence of crystal field will split the energy levels of rare earth ions and easily release the parity forbidden condition of free rare earth ions resulting in f-f transition. Therefore, there may be a 2 μm luminescence in the Ho-doped BYF crystal.