Using DFT Methods to Study Activators in Optical Materials
Abstract
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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1210163
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ECS Journal of Solid State Science and Technology
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2162-8769
- Publisher:
- Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; luminescence
Citation Formats
Du, Mao-Hua. Using DFT Methods to Study Activators in Optical Materials. United States: N. p., 2015.
Web. doi:10.1149/2.0011601jss.
Du, Mao-Hua. Using DFT Methods to Study Activators in Optical Materials. United States. https://doi.org/10.1149/2.0011601jss
Du, Mao-Hua. Mon .
"Using DFT Methods to Study Activators in Optical Materials". United States. https://doi.org/10.1149/2.0011601jss. https://www.osti.gov/servlets/purl/1210163.
@article{osti_1210163,
title = {Using DFT Methods to Study Activators in Optical Materials},
author = {Du, Mao-Hua},
abstractNote = {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.},
doi = {10.1149/2.0011601jss},
journal = {ECS Journal of Solid State Science and Technology},
number = 1,
volume = 5,
place = {United States},
year = {Mon Aug 17 00:00:00 EDT 2015},
month = {Mon Aug 17 00:00:00 EDT 2015}
}
Web of Science
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