Using DFT Methods to Study Activators in Optical Materials

Du, Mao-Hua

doi:10.1149/2.0011601jss

Title: Using DFT Methods to Study Activators in Optical Materials

Journal Article · Mon Aug 17 00:00:00 EDT 2015 · ECS Journal of Solid State Science and Technology

DOI:https://doi.org/10.1149/2.0011601jss· OSTI ID:1210163

Du, Mao-Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Density functional theory (DFT) calculations of various activators (ranging from transition metal ions, rare-earth ions, ns² ions, to self-trapped and dopant-bound excitons) in phosphors and scintillators are reviewed. As a single-particle ground-state theory, DFT calculations cannot reproduce the experimentally observed optical spectra, which involve transitions between multi-electronic states. However, DFT calculations can generally provide sufficiently accurate structural relaxation and distinguish different hybridization strengths between an activator and its ligands in different host compounds. This is important because the activator-ligand interaction often governs the trends in luminescence properties in phosphors and scintillators, and can be used to search for new materials. DFT calculations of the electronic structure of the host compound and the positions of the activator levels relative to the host band edges in scintillators are also important for finding optimal host-activator combinations for high light yields and fast scintillation response. Mn⁴⁺ activated red phosphors, scintillators activated by Ce³⁺, Eu²⁺, Tl⁺, and excitons are shown as examples of using DFT calculations in phosphor and scintillator research.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1210163

Journal Information:: ECS Journal of Solid State Science and Technology, Vol. 5, Issue 1; ISSN 2162-8769

Publisher:: Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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Defect properties in Yb ³⁺ -doped CaF ₂ from first-principles calculations: a route to defect engineering for up- and down-conversion photoluminescence Kye, Yun-Hyok; Yu, Chol-Jun; Jong, Un-Gi Journal of Materials Chemistry C, Vol. 7, Issue 48 https://doi.org/10.1039/c9tc04786g	journal	January 2019
Review—Progress in Understanding Host-Sensitized Excitation Processes in Luminescent Materials Diaz, Anthony L. ECS Journal of Solid State Science and Technology, Vol. 8, Issue 1 https://doi.org/10.1149/2.0151901jss	journal	January 2019

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