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First principles calculations of rare earth (RE)-doped LaSi3N5 host latticeare performed to obtain the electronic structure, the band gap (BG), and thecharacter of electronic transitions. Doping with both trivalent and bivalent REcations is inspected. RE 4f states form two bands of occupied and unoccupiedstates separated by ~5 eV. In RE3+-doped compounds 4f states are shifted by ~6eV to more negative energies compared with RE2+-compounds. This stabilizationcauses that RE3+ 4f bands are in a different position relative to the valenceband and the conduction band than RE2+ 4f bands and therefore differentelectronic transitions apply. BG of RE3+-compounds decreases from ~4.6 eV (Ce)to ~0.5 eV (Eu). Except for Ce3+, exhibiting the 4f-5d transition, otherRE3+-compounds show the charge transfer of the p - 4f character. BG ofRE2+-compounds increases from ~0.80 eV (Ce, Pr) to ~0.95 eV (Nd, Pm), ~1.43 eV(Sm), and ~3.28 eV (Eu) and the electronic transition is of the 4f-5dcharacter. The energy level scheme constructed from ab initio calculatedelectronic structures agrees well with the experimental energy level diagram.The agreement demonstrates the reliability of the hybrid functional HSE06 todescribe correctly bands of nonbonding RE 4f electrons.

Electronic structure and energy level schemes of RE3+:LaSi3N5 and RE2+:LaSi3N5-xOx phosphors (RE= Ce, Pr, Nd, Pm, Sm, Eu) from first principles