K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield

Creason, Tielyr D.; McWhorter, Timothy M.; Bell, Zane; Du, Mao-Hua; Saparov, Bayrammurad

doi:10.1021/acs.chemmater.0c02098

Title: K₂CuX₃ (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield

Abstract

Recently, copper(I) halides have been gaining increased attention as highly luminescent nontoxic alternatives to lead halide perovskites for optoelectronic applications. In this paper, we report preparation of blue emitting, lead free, all-inorganic halides K₂CuX₃ (X = Cl, Br) through five synthetic methods including traditional solid-state and solution methods. The photoluminescence (PL) emission spectra of K₂CuCl₃ and K₂CuBr₃ exhibit narrow peaks centered at 392 and 388 nm with full widths at half-maximum (fwhm) values of ~54 nm. The visible bright blue emission is corroborated by the remarkably high photoluminescence quantum yield (PLQY) values up to ~97%. Furthermore, radioluminescence measurements on K₂CuCl₃ yield a bright peak at 404 nm under irradiation with X-rays at 200 kVp and 20 mA, which is optimal for use with PMTs and Si photomultipliers, suggesting a strong potential of this family for radiation detection applications. Based on our combined experimental and computational investigations, the origin of the efficient luminescence in K₂CuX₃ is attributed to the high stability self-trapped excitons (STE) formed in the one-dimensional anionic _∞¹[CuX₃]^2– chains. Advantageously, K₂CuX₃ demonstrate improved air- and photostability compared to the previously reported copper(I) halides. The discovery of highly efficient and high stability light emitters based on earth-abundant copper(I) halides pavesmore »« less

Authors:

Creason, Tielyr D. ^[1]; McWhorter, Timothy M. ^[1];

^[2];

^[3];

^[1]

Univ. of Oklahoma, Norman, OK (United States). Dept. of Chemistry and Biochemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Isotope and Fuel Cycle Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: Mon Jun 22 00:00:00 EDT 2020

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Oklahoma Centerbfor the Advancement of Science and Technology; National Aeronautics and Space Administration (NASA); National Science Foundation (NSF)

OSTI Identifier:: 1649144

Grant/Contract Number:: AC05-00OR22725; AR18-008; 80NSSC19M0140; CHE-1726630

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 32; Journal Issue: 14; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; inorganic compounds; crystal structure; physical and chemical processes; photoluminescence; halogens; halide perovskites; copper(I) halides

Citation Formats


                    Creason, Tielyr D., McWhorter, Timothy M., Bell, Zane, Du, Mao-Hua, and Saparov, Bayrammurad. K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield.  United States: N. p., 2020. 
        Web.  doi:10.1021/acs.chemmater.0c02098.

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                    Creason, Tielyr D., McWhorter, Timothy M., Bell, Zane, Du, Mao-Hua, & Saparov, Bayrammurad. K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield.  United States.  https://doi.org/10.1021/acs.chemmater.0c02098

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                    Creason, Tielyr D., McWhorter, Timothy M., Bell, Zane, Du, Mao-Hua, and Saparov, Bayrammurad. 2020.  
        "K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield".  United States.  https://doi.org/10.1021/acs.chemmater.0c02098.  https://www.osti.gov/servlets/purl/1649144.

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@article{osti_1649144,

  title        = {K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield},

  author       = {Creason, Tielyr D. and McWhorter, Timothy M. and Bell, Zane and Du, Mao-Hua and Saparov, Bayrammurad},

  abstractNote = {Recently, copper(I) halides have been gaining increased attention as highly luminescent nontoxic alternatives to lead halide perovskites for optoelectronic applications. In this paper, we report preparation of blue emitting, lead free, all-inorganic halides K2CuX3 (X = Cl, Br) through five synthetic methods including traditional solid-state and solution methods. The photoluminescence (PL) emission spectra of K2CuCl3 and K2CuBr3 exhibit narrow peaks centered at 392 and 388 nm with full widths at half-maximum (fwhm) values of ~54 nm. The visible bright blue emission is corroborated by the remarkably high photoluminescence quantum yield (PLQY) values up to ~97%. Furthermore, radioluminescence measurements on K2CuCl3 yield a bright peak at 404 nm under irradiation with X-rays at 200 kVp and 20 mA, which is optimal for use with PMTs and Si photomultipliers, suggesting a strong potential of this family for radiation detection applications. Based on our combined experimental and computational investigations, the origin of the efficient luminescence in K2CuX3 is attributed to the high stability self-trapped excitons (STE) formed in the one-dimensional anionic ∞1[CuX3]2– chains. Advantageously, K2CuX3 demonstrate improved air- and photostability compared to the previously reported copper(I) halides. The discovery of highly efficient and high stability light emitters based on earth-abundant copper(I) halides paves the way for their potential practical applications.},

  doi          = {10.1021/acs.chemmater.0c02098},

  url          = {https://www.osti.gov/biblio/1649144},
  journal      = {Chemistry of Materials},

  issn         = {0897-4756},

  number       = 14,

  volume       = 32,

  place        = {United States},

  year         = {Mon Jun 22 00:00:00 EDT 2020},

  month        = {Mon Jun 22 00:00:00 EDT 2020}

}

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Title: K2CuX3 (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield

Abstract

Citation Formats

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Color-stable highly luminescent sky-blue perovskite light-emitting diodes journal, August 2018

Electron–phonon interaction in efficient perovskite blue emitters journal, May 2018

Thermally Stable Copper(II)-Doped Cesium Lead Halide Perovskite Quantum Dots with Strong Blue Emission journal, February 2019

Blue Luminescence from (CdS)ZnS Core–Shell Nanocrystals journal, April 2004

Toxicity of CdSe Nanoparticles in Caco-2 Cell Cultures journal, January 2008

All-Inorganic Copper Halide as a Stable and Self-Absorption-Free X-ray Scintillator journal, February 2020

Near-Unity Photoluminescence Quantum Yield in Blue-Emitting Cs 3 Cu 2 Br 5– x I x (0 ≤ x ≤ 5) journal, February 2019

Bright Luminescence from Nontoxic CsCu 2 X 3 (X = Cl, Br, I) journal, August 2019

Pressure-Induced Remarkable Enhancement of Self-Trapped Exciton Emission in One-Dimensional CsCu 2 I 3 with Tetrahedral Units journal, December 2019

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

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

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

Screened hybrid density functionals applied to solids journal, April 2006

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

Vacancies and small polarons in SrTiO 3 journal, August 2014

Dual behavior of excess electrons in rutile TiO 2 journal, January 2013

Small hole polarons in rare-earth titanates journal, June 2015

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

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

Potential-energy surfaces for excited states in extended systems journal, March 2004

Microscopic origin of multiple exciton emission in low-dimensional lead halide perovskites journal, November 2019

Colloidal Synthesis and Optical Properties of All‐Inorganic Low‐Dimensional Cesium Copper Halide Nanocrystals journal, September 2019

Zero-dimensional metal oxide Li 4 TiO 4 journal, January 2019

Emission Trend of Multiple Self-Trapped Excitons in Luminescent 1D Copper Halides journal, January 2020

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Thin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs 2 SnI 6 journal, March 2016

Rb 4 Ag 2 BiBr 9 : A Lead-Free Visible Light Absorbing Halide Semiconductor with Improved Stability journal, February 2019

The KBr-CuBr and NaBr-CuBr phase diagrams journal, November 1975

The study of KCl-CuCl eutectic fused salt as a potential intermediate temperature heat transfer and storage medium journal, July 1980

Low dimensional metal halide perovskites and hybrids journal, July 2019

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX 3 , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut journal, February 2015

Title: K₂CuX₃ (X = Cl, Br): All-Inorganic Lead-Free Blue Emitters with Near-Unity Photoluminescence Quantum Yield

All-Inorganic Metal Halide Perovskite Nanocrystals: Opportunities and Challenges
journal, May 2018

Self-Trapped Excitons in All-Inorganic Halide Perovskites: Fundamentals, Status, and Potential Applications
journal, March 2019

Lead‐Free Metal Halide Perovskite Nanocrystals: Challenges, Applications, and Future Aspects
journal, January 2019

Neoteric Mn ²⁺ ‐activated Cs ₃ Cu ₂ I ₅ dazzling yellow‐emitting phosphors for white‐LED
journal, September 2019

0D Cs ₃ Cu ₂ X ₅ (X = I, Br, and Cl) Nanocrystals: Colloidal Syntheses and Optical Properties
journal, December 2019

Lead‐Free Halide Rb ₂ CuBr ₃ as Sensitive X‐Ray Scintillator
journal, September 2019

Room Temperature Synthesis of All Inorganic Lead-Free Zero-Dimensional Cs ₄ SnBr ₆ and Cs ₃ KSnBr ₆ Perovskites
journal, December 2019

All‐Inorganic CsCu ₂ I ₃ Single Crystal with High‐PLQY (≈15.7%) Intrinsic White‐Light Emission via Strongly Localized 1D Excitonic Recombination
journal, September 2019

Rb ₂ CuX ₃ (X = Cl, Br): 1D All‐Inorganic Copper Halides with Ultrabright Blue Emission and Up‐Conversion Photoluminescence
journal, November 2019

A Highly Red-Emissive Lead-Free Indium-Based Perovskite Single Crystal for Sensitive Water Detection
journal, March 2019

A Lead‐Free All‐Inorganic Metal Halide with Near‐Unity Green Luminescence
journal, March 2020

A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission
journal, December 2017

Cs ₂ NaBiCl ₆ :Mn ²⁺ —A New Orange-Red Halide Double Perovskite Phosphor
journal, January 2019

Spontaneous Self‐Assembly of Cesium Lead Halide Perovskite Nanoplatelets into Cuboid Crystals with High Intensity Blue Emission
journal, May 2019

Lead-Free Highly Efficient Blue-Emitting Cs ₃ Cu ₂ I ₅ with 0D Electronic Structure
journal, September 2018

Disphenoidal Zero-Dimensional Lead, Tin, and Germanium Halides: Highly Emissive Singlet and Triplet Self-Trapped Excitons and X-ray Scintillation
journal, June 2019

Blue Emitting Single Crystalline Assembly of Metal Halide Clusters
journal, September 2018

Color-stable highly luminescent sky-blue perovskite light-emitting diodes
journal, August 2018

Electron–phonon interaction in efficient perovskite blue emitters
journal, May 2018

Thermally Stable Copper(II)-Doped Cesium Lead Halide Perovskite Quantum Dots with Strong Blue Emission
journal, February 2019

Blue Luminescence from (CdS)ZnS Core–Shell Nanocrystals
journal, April 2004

Toxicity of CdSe Nanoparticles in Caco-2 Cell Cultures
journal, January 2008

All-Inorganic Copper Halide as a Stable and Self-Absorption-Free X-ray Scintillator
journal, February 2020

Near-Unity Photoluminescence Quantum Yield in Blue-Emitting Cs ₃ Cu ₂ Br _{5– x} I _x (0 ≤ x ≤ 5)
journal, February 2019

Bright Luminescence from Nontoxic CsCu ₂ X ₃ (X = Cl, Br, I)
journal, August 2019

Pressure-Induced Remarkable Enhancement of Self-Trapped Exciton Emission in One-Dimensional CsCu ₂ I ₃ with Tetrahedral Units
journal, December 2019

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

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

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

Screened hybrid density functionals applied to solids
journal, April 2006

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

Vacancies and small polarons in ${SrTiO}_{3}$
journal, August 2014

Dual behavior of excess electrons in rutile TiO ₂
journal, January 2013

Small hole polarons in rare-earth titanates
journal, June 2015

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

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

Potential-energy surfaces for excited states in extended systems
journal, March 2004

Microscopic origin of multiple exciton emission in low-dimensional lead halide perovskites
journal, November 2019

Colloidal Synthesis and Optical Properties of All‐Inorganic Low‐Dimensional Cesium Copper Halide Nanocrystals
journal, September 2019

Zero-dimensional metal oxide Li ₄ TiO ₄
journal, January 2019

Emission Trend of Multiple Self-Trapped Excitons in Luminescent 1D Copper Halides
journal, January 2020

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Thin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs ₂ SnI ₆
journal, March 2016

Rb ₄ Ag ₂ BiBr ₉ : A Lead-Free Visible Light Absorbing Halide Semiconductor with Improved Stability
journal, February 2019

The KBr-CuBr and NaBr-CuBr phase diagrams
journal, November 1975

The study of KCl-CuCl eutectic fused salt as a potential intermediate temperature heat transfer and storage medium
journal, July 1980

Low dimensional metal halide perovskites and hybrids
journal, July 2019

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX ₃ , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut
journal, February 2015