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

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:

Du, Mao-Hua ^[1]

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

Publication Date:: Mon Aug 17 00:00:00 EDT 2015

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

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                    Du, Mao-Hua. Using DFT Methods to Study Activators in Optical Materials.  United States: N. p., 2015. 
Web.  doi:10.1149/2.0011601jss.

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                    Du, Mao-Hua. Using DFT Methods to Study Activators in Optical Materials.  United States.  https://doi.org/10.1149/2.0011601jss

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                    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.

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@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}

}

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Works referencing / citing this record:

Negative Thermal Quenching of Efficient White‐Light Emission in a 1D Ladder‐Like Organic/Inorganic Hybrid Material
journal, July 2019

Barkaoui, Hamdi; Abid, Haitham; Zelewski, Szymon
Advanced Optical Materials, Vol. 7, Issue 20
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Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO ₃ :Eu ³⁺
journal, January 2018

Oliveira, Marisa Carvalho; Ribeiro, Renan A. Pontes; Gracia, Lourdes
CrystEngComm, Vol. 20, Issue 37
DOI: 10.1039/c8ce00964c

Origin of the green persistent luminescence of Eu-doped SrAl ₂ O ₄ from a multiconfigurational ab initio study of 4f ⁷ → 4f ⁶ 5d ¹ transitions
journal, January 2018

Ning, Lixin; Huang, Xiaoxiao; Huang, Yucheng
Journal of Materials Chemistry C, Vol. 6, Issue 25
DOI: 10.1039/c8tc02141d

Defect properties in Yb ³⁺ -doped CaF ₂ from first-principles calculations: a route to defect engineering for up- and down-conversion photoluminescence
journal, January 2019

Kye, Yun-Hyok; Yu, Chol-Jun; Jong, Un-Gi
Journal of Materials Chemistry C, Vol. 7, Issue 48
DOI: 10.1039/c9tc04786g

Review—Progress in Understanding Host-Sensitized Excitation Processes in Luminescent Materials
journal, January 2019

Diaz, Anthony L.
ECS Journal of Solid State Science and Technology, Vol. 8, Issue 1
DOI: 10.1149/2.0151901jss

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Title: Using DFT Methods to Study Activators in Optical Materials

Abstract

Citation Formats

Energy transport and scintillation of cerium-doped elpasolite Cs 2 LiYCl 6 : Hybrid density functional calculations journal, July 2012

Electronic structure engineering of elpasolites: Case of Cs2AgYCl6 journal, November 2013

Blue Light-Emitting Diode Phosphors Based upon Oxide, Oxyhalide, and Halide Hosts journal, November 2012

Novel γ- and X-ray scintillator research: on the emission wavelength, light yield and time response of Ce3+ doped halide scintillators journal, January 2009

Energy of the first 4f7→4f65d transition of Eu2+ in inorganic compounds journal, August 2003

Scintillators With Potential to Supersede Lanthanum Bromide journal, June 2009

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Influence of Covalency on the Mn 4+ 2 E g → 4 A 2g Emission Energy in Crystals journal, December 2014

On the optical properties of the Mn4+ ion in solids journal, January 2013

Phosphor Selection Considerations for Near-UV LED Solid State Lighting journal, November 2012

Systematic analysis of the spectroscopic characteristics of 3d ions in a free state and some cubic crystals journal, August 2013

Spectroscopic characterization of photoinduced Mn 5 + ions in YAlO 3 journal, January 2000

Alkali halide crystals containing impurity ions with the ns2 ground-state electronic configuration† journal, January 1991

The optical properties of thallium-like impurities in alkali-halide crystals journal, January 1983

Photoluminescent Materials for Solid-State Lighting: State of the Art and Future Challenges journal, January 2015

Highly efficient non-rare-earth red emitting phosphor for warm white light-emitting diodes journal, July 2014

Narrow-band red-emitting Sr[LiAl3N4]:Eu2+ as a next-generation LED-phosphor material journal, June 2014

Recent R&D Trends in Inorganic Single-Crystal Scintillator Materials for Radiation Detection journal, February 2015

First-principles study of luminescence in Ce-doped inorganic scintillators journal, March 2011

First-principles study of luminescence in Eu 2 + -doped inorganic scintillators journal, April 2014

The a b i n i t i o model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu + journal, November 1988

The ab initio model potential method: Lanthanide and actinide elements journal, January 2001

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3 journal, September 2007

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: The example of Y[sub 2]O[sub 3]:Bi[sup 3+] journal, January 2009

Ab initio Theoretical Study on the 4f 2 and 4f5d Electronic Manifolds of Cubic Defects in CaF 2 :Pr 3+ journal, December 2013

Electronic spectra of Yb2+-doped SrCl2 journal, September 2010

Yb2+-doped SrCl2: Electronic structure of impurity states and impurity-trapped excitons journal, September 2010

First-Principles Study on Electronic Properties and Optical Spectra of Ce-Doped La 2 CaB 10 O 19 Crystal journal, July 2013

Mn4+ emission in pyrochlore oxides journal, January 2015

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal, October 1992

The density functional formalism, its applications and prospects journal, July 1989

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Rationale for mixing exact exchange with density functional approximations journal, December 1996

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Influence of the exchange screening parameter on the performance of screened hybrid functionals journal, December 2006

Screened hybrid density functionals applied to solids journal, April 2006

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2 journal, October 2007

Spectroscopic properties of oxygen vacancies in monoclinic Hf O 2 calculated with periodic and embedded cluster density functional theory journal, May 2007

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem journal, July 2008

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations journal, September 2008

Impurity-bound small polarons in ZnO: Hybrid density functional calculations journal, September 2009

Hybrid functional studies of the oxygen vacancy in TiO 2 journal, February 2010

AX centers in II-VI semiconductors: Hybrid functional calculations journal, May 2011

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term journal, May 2010

Chemical trends of electronic and optical properties of ns 2 ions in halides journal, January 2014

DX-like centers in NaI:Tl upon aliovalent codoping journal, December 2014

Scintillation mechanisms in Ce3+ doped halide scintillators journal, January 2005

Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators journal, May 2015

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals journal, January 2003

First-principles and semiempirical calculations for bound-hole polarons in KNbO 3 journal, July 1999

Energy-Efficient, High-Color-Rendering LED Lamps Using Oxyfluoride and Fluoride Phosphors journal, July 2010

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Luminescence spectra of SrTiO3:Mn4+ journal, May 2000

Spectroscopy of Mn 4 + -doped Ca-substituted gadolinium gallium garnet journal, August 1992

Electronic Energy Levels of the Mn 4+ Ion in the Perovskite, CaZrO 3 journal, January 2013

Mn[sup 4+]-Activated Red Photoluminescence in K[sub 2]SiF[sub 6] Phosphor journal, January 2008

Dynamics of Magnetostatically Coupled Vortices Observed by Time-Resolved Photoemission Electron Microscopy journal, May 2011

Properties of Na2SiF6:Mn4+ and Na2GeF6:Mn4+ red phosphors synthesized by wet chemical etching journal, January 2009

Optical properties of Mn4+-activated Na2SnF6 and Cs2SnF6 red phosphors journal, December 2011

On the Absorption Spectra of Complex Ions II journal, September 1954

Generalized Gradient Approximation Made Simple journal, October 1996

Structural and crystal chemical properties of rare-earth titanate pyrochlores journal, August 2014

The synthesis and structures of complex rare-earth halides journal, January 1982

Scintillation Process in CsI(Tl). II. Emission Spectra and the Possible Role of Self-Trapped Holes journal, July 1963

The nature of the X-ray-induced luminescence and the hole centres in CsI:Tl studied by optically detected electron paramagnetic resonance journal, May 1994

Interpretation of the Properties of Alkali Halide‐Thallium Phosphors journal, March 1938

An Absolute Theory of Solid‐State Luminescence journal, April 1951

Solid State Luminescence Theory and Oscillator Strengths in KCl: Tl journal, December 1956

Molecular‐Orbital Model for Alkali Halide Phosphors Activated by Heavy Metals journal, January 1962

Molecular-Orbital Model for KCl: Tl journal, June 1971

Absorption Spectra of F 2 − , Cl 2 − , Br 2 − , and I 2 − in the Alkali Halides journal, February 1961

Enhanced Born charge and proximity to ferroelectricity in thallium halides journal, April 2010

Enhanced Born charges in III-VII, IV-VII 2 , and V-VII 3 compounds journal, July 2010

Energy transport and scintillation of cerium-doped elpasolite Cs $_{2}$ LiYCl $_{6}$ : Hybrid density functional calculations
journal, July 2012

Electronic structure engineering of elpasolites: Case of Cs2AgYCl6
journal, November 2013

Blue Light-Emitting Diode Phosphors Based upon Oxide, Oxyhalide, and Halide Hosts
journal, November 2012

Novel γ- and X-ray scintillator research: on the emission wavelength, light yield and time response of Ce³⁺ doped halide scintillators
journal, January 2009

Energy of the first 4f7→4f65d transition of Eu2+ in inorganic compounds
journal, August 2003

Scintillators With Potential to Supersede Lanthanum Bromide
journal, June 2009

Current trends in scintillator detectors and materials
journal, July 2002

Influence of Covalency on the Mn ^{4+ 2} E _g → ⁴ A _2g Emission Energy in Crystals
journal, December 2014

On the optical properties of the Mn4+ ion in solids
journal, January 2013

Phosphor Selection Considerations for Near-UV LED Solid State Lighting
journal, November 2012

Systematic analysis of the spectroscopic characteristics of 3d ions in a free state and some cubic crystals
journal, August 2013

Spectroscopic characterization of photoinduced ${Mn}^{5 +}$ ions in ${YAlO}_{3}$
journal, January 2000

Alkali halide crystals containing impurity ions with the ns2 ground-state electronic configuration†
journal, January 1991

The optical properties of thallium-like impurities in alkali-halide crystals
journal, January 1983

Photoluminescent Materials for Solid-State Lighting: State of the Art and Future Challenges
journal, January 2015

Highly efficient non-rare-earth red emitting phosphor for warm white light-emitting diodes
journal, July 2014

Narrow-band red-emitting Sr[LiAl3N4]:Eu2+ as a next-generation LED-phosphor material
journal, June 2014

Recent R&D Trends in Inorganic Single-Crystal Scintillator Materials for Radiation Detection
journal, February 2015

First-principles study of luminescence in Ce-doped inorganic scintillators
journal, March 2011

First-principles study of luminescence in Eu $^{2 +}$ -doped inorganic scintillators
journal, April 2014

The a b i n i t i o model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu ⁺
journal, November 1988

The ab initio model potential method: Lanthanide and actinide elements
journal, January 2001

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3
journal, September 2007

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: The example of Y[sub 2]O[sub 3]:Bi[sup 3+]
journal, January 2009

Ab initio Theoretical Study on the 4f ² and 4f5d Electronic Manifolds of Cubic Defects in CaF ₂ :Pr ³⁺
journal, December 2013

Electronic spectra of Yb2+-doped SrCl2
journal, September 2010

Yb2+-doped SrCl2: Electronic structure of impurity states and impurity-trapped excitons
journal, September 2010

First-Principles Study on Electronic Properties and Optical Spectra of Ce-Doped La ₂ CaB ₁₀ O ₁₉ Crystal
journal, July 2013

Mn4+ emission in pyrochlore oxides
journal, January 2015

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
journal, October 1992

The density functional formalism, its applications and prospects
journal, July 1989

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Screened hybrid density functionals applied to solids
journal, April 2006

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic ${HfO}_{2}$
journal, October 2007

Spectroscopic properties of oxygen vacancies in monoclinic $Hf O_{2}$ calculated with periodic and embedded cluster density functional theory
journal, May 2007

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
journal, July 2008

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations
journal, September 2008

Impurity-bound small polarons in ZnO: Hybrid density functional calculations
journal, September 2009

Hybrid functional studies of the oxygen vacancy in ${TiO}_{2}$
journal, February 2010

AX centers in II-VI semiconductors: Hybrid functional calculations
journal, May 2011

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
journal, May 2010

Chemical trends of electronic and optical properties of ns ² ions in halides
journal, January 2014

DX-like centers in NaI:Tl upon aliovalent codoping
journal, December 2014

Scintillation mechanisms in Ce3+ doped halide scintillators
journal, January 2005

Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators
journal, May 2015

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
journal, January 2003

First-principles and semiempirical calculations for bound-hole polarons in ${KNbO}_{3}$
journal, July 1999

Energy-Efficient, High-Color-Rendering LED Lamps Using Oxyfluoride and Fluoride Phosphors
journal, July 2010

Manganese-doped yttrium orthoaluminate: A potential material for holographic recording and data storage
journal, February 1998

Photoluminescence studies of Mn ⁴⁺ ions in YAlO ₃ crystals at ambient and high pressure
journal, November 2006

Mn-doped YAlO3 crystal: a new potential TLD phosphor
journal, January 2005

Luminescence spectra of SrTiO3:Mn4+
journal, May 2000

Spectroscopy of ${Mn}^{4 +}$ -doped Ca-substituted gadolinium gallium garnet
journal, August 1992

Electronic Energy Levels of the Mn ⁴⁺ Ion in the Perovskite, CaZrO ₃
journal, January 2013

Mn[sup 4+]-Activated Red Photoluminescence in K[sub 2]SiF[sub 6] Phosphor
journal, January 2008

Dynamics of Magnetostatically Coupled Vortices Observed by Time-Resolved Photoemission Electron Microscopy
journal, May 2011

Properties of Na2SiF6:Mn4+ and Na2GeF6:Mn4+ red phosphors synthesized by wet chemical etching
journal, January 2009

Optical properties of Mn4+-activated Na2SnF6 and Cs2SnF6 red phosphors
journal, December 2011

On the Absorption Spectra of Complex Ions II
journal, September 1954

Generalized Gradient Approximation Made Simple
journal, October 1996

Structural and crystal chemical properties of rare-earth titanate pyrochlores
journal, August 2014

The synthesis and structures of complex rare-earth halides
journal, January 1982

Scintillation Process in CsI(Tl). II. Emission Spectra and the Possible Role of Self-Trapped Holes
journal, July 1963

The nature of the X-ray-induced luminescence and the hole centres in CsI:Tl studied by optically detected electron paramagnetic resonance
journal, May 1994

Interpretation of the Properties of Alkali Halide‐Thallium Phosphors
journal, March 1938

An Absolute Theory of Solid‐State Luminescence
journal, April 1951

Solid State Luminescence Theory and Oscillator Strengths in KCl: Tl
journal, December 1956

Molecular‐Orbital Model for Alkali Halide Phosphors Activated by Heavy Metals
journal, January 1962

Molecular-Orbital Model for KCl: Tl
journal, June 1971

Absorption Spectra of $F_{2}^{-}$ , ${Cl}_{2}^{-}$ , ${Br}_{2}^{-}$ , and $I_{2}^{-}$ in the Alkali Halides
journal, February 1961

Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010

Enhanced Born charges in III-VII, ${IV-VII}_{2}$ , and ${V-VII}_{3}$ compounds
journal, July 2010

VUV and UV Spectroscopy of Pb2+ and Bi3+ Centres in Alkaline-Earth Fluorides
journal, August 1989

Luminescence and decay kinetics of Pb2+ center in LiCaAlF6 single crystal host
journal, September 2009

The luminescence of Pb2+ in alkaline earth sulfates
journal, November 1995