Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Lyons, J. L.; Alkauskas, A.; Janotti, A.; Van de Walle, C. G.

doi:10.1063/1.4995404

Title: Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Abstract

Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.

Authors:

Lyons, J. L. ^[1];

^[2]; Janotti, A. ^[3];

^[4]

Naval Research Lab. (NRL), Washington, DC (United States)
Center for Physical Sciences and Technology, Vilnius (Lithuania)
Univ. of Delaware, Newark, DE (United States)
Univ. of California, Santa Barbara, CA (United States)

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

Research Org.:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1473864

Alternate Identifier(s):: OSTI ID: 1372412

Grant/Contract Number:: SC0010689

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Volume: 111; Journal Issue: 4; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G. Deep donor state of the copper acceptor as a source of green luminescence in ZnO.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4995404.

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                    Lyons, J. L., Alkauskas, A., Janotti, A., & Van de Walle, C. G. Deep donor state of the copper acceptor as a source of green luminescence in ZnO.  United States.  https://doi.org/10.1063/1.4995404

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                    Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G. Mon .  
"Deep donor state of the copper acceptor as a source of green luminescence in ZnO".  United States.  https://doi.org/10.1063/1.4995404.  https://www.osti.gov/servlets/purl/1473864.

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@article{osti_1473864,

  title        = {Deep donor state of the copper acceptor as a source of green luminescence in ZnO},

  author       = {Lyons, J. L. and Alkauskas, A. and Janotti, A. and Van de Walle, C. G.},

  abstractNote = {Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.},

  doi          = {10.1063/1.4995404},

  journal      = {Applied Physics Letters},

  number       = 4,

  volume       = 111,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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Title: Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Abstract

Citation Formats

Role of copper in the green luminescence from ZnO crystals journal, July 2002

Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO journal, February 2017

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Electrostatic interactions between charged defects in supercells journal, December 2010

Luminescent Transitions Associated With Divalent Copper Impurities and the Green Emission from Semiconducting Zinc Oxide journal, September 1969

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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

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Varistors based on polycrystalline ZnO:Cu journal, May 1989

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Tutorial: Defects in semiconductors—Combining experiment and theory journal, May 2016

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First-principles theory of nonradiative carrier capture via multiphonon emission journal, August 2014

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First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO journal, December 2012

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Generalized Gradient Approximation Made Simple
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journal, October 2006

Projector augmented-wave method
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Hybrid functionals based on a screened Coulomb potential
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Why nitrogen cannot lead to p-type conductivity in ZnO
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Copper impurities in bulk ZnO: A hybrid density functional study
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Luminescent Transitions Associated With Divalent Copper Impurities and the Green Emission from Semiconducting Zinc Oxide
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Luminescent transitions and conductivity in zinc oxide
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Electronic Structure of Copper Impurities in ZnO
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First-principles calculations for point defects in solids
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Varistors based on polycrystalline ZnO:Cu
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Tutorial: Defects in semiconductors—Combining experiment and theory
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First-principles theory of nonradiative carrier capture via multiphonon emission
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Effects of hole localization on limiting p -type conductivity in oxide and nitride semiconductors
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A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion
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