First-principles calculations of photoluminescence and defect states of Ce³⁺-doped (Ca/Sr)₂B₅O₉Cl

Jiajia CAI, Weiguo JING, Jun CHENG, Yongfan ZHANG, Yonghu CHEN, Min YIN, Yau Yuen YEUNG, Chang-Kui DUAN

Research output: Contribution to journalArticles

2 Citations (Scopus)

Abstract

Reliable predictions of electronic levels, excited-state geometric relaxation, and the relative energies of ground and excited levels to host band edges are of paramount importance for Ce³⁺-doped luminescent materials. By combining the constrained occupancy approach and the hybrid density functional calculation in the framework of a generalized Kohn-Sham formalism, we derived a calculation scheme for the band gap of the host material, the equilibrium configurations of ground-state Ce³⁺ and excited-state (Ce³⁺)*, and their relative energies with respect to host band edges in terms of hole capture or electron ionization for Ce³⁺ in M₂B₅O₉Cl (M=Ca, Sr) charge compensated by Na⁺. The results of first-principles calculations for 4f→5d excitations, Stokes shifts, and the relative position of 5d levels to conduction-band edge agree well with experiments. The moderate computational cost of the present scheme, which can be applied in efficient prediction of the optical properties of many different Ce-doped materials, is of important value in screening potential lanthanide-doped scintillators and phosphors from minimal information about the host crystal structure. Copyright © 2019 American Physical Society.
Original languageEnglish
Article number125107
JournalPhysical Review B
Volume99
Issue number12
DOIs
Publication statusPublished - Mar 2019

Citation

Cai, J., Jing, W., Cheng, J., Zhang, Y., Chen, Y., Yin, M., . . . Duan, C.-K. (2019). First-principles calculations of photoluminescence and defect states of Ce³⁺-doped (Ca/Sr)₂B₅O₉Cl. Physical Review B, 99(12). Retrieved from Retrieved from https://doi.org/10.1103/PhysRevB.99.125107

Fingerprint Dive into the research topics of 'First-principles calculations of photoluminescence and defect states of Ce³⁺-doped (Ca/Sr)₂B₅O₉Cl'. Together they form a unique fingerprint.