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

Journal Article · Mon Jul 24 00:00:00 EDT 2017 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4995404· OSTI ID:1473864

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)

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.

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

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

Grant/Contract Number:: SC0010689

OSTI ID:: 1473864

Alternate ID(s):: OSTI ID: 1372412

Journal Information:: Applied Physics Letters, Vol. 111, Issue 4; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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References (37)

Role of copper in the green luminescence from ZnO crystals Garces, N. Y.; Wang, L.; Bai, L. Applied Physics Letters, Vol. 81, Issue 4 https://doi.org/10.1063/1.1494125	journal	July 2002
Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO Ye, Honggang; Su, Zhicheng; Tang, Fei Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep41460	journal	February 2017
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Doping of ZnO by group-IB elements Yan, Yanfa; Al-Jassim, M. M.; Wei, Su-Huai Applied Physics Letters, Vol. 89, Issue 18 https://doi.org/10.1063/1.2378404	journal	October 2006
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Why nitrogen cannot lead to p-type conductivity in ZnO Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Applied Physics Letters, Vol. 95, Issue 25 https://doi.org/10.1063/1.3274043	journal	December 2009
Copper impurities in bulk ZnO: A hybrid density functional study Gallino, Federico; Di Valentin, Cristiana The Journal of Chemical Physics, Vol. 134, Issue 14 https://doi.org/10.1063/1.3575198	journal	April 2011
Electrostatic interactions between charged defects in supercells Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. physica status solidi (b), Vol. 248, Issue 5 https://doi.org/10.1002/pssb.201046289	journal	December 2010
Luminescent Transitions Associated With Divalent Copper Impurities and the Green Emission from Semiconducting Zinc Oxide Dingle, R. Physical Review Letters, Vol. 23, Issue 11 https://doi.org/10.1103/PhysRevLett.23.579	journal	September 1969
Luminescent transitions and conductivity in zinc oxide Baur, G.; v. Freydorf, E.; Koschel, W. H. Physica Status Solidi (a), Vol. 21, Issue 1 https://doi.org/10.1002/pssa.2210210126	journal	January 1974
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electronic Structure of Copper Impurities in ZnO Dietz, R. E.; Kamimura, H.; Sturge, M. D. Physical Review, Vol. 132, Issue 4 https://doi.org/10.1103/PhysRev.132.1559	journal	November 1963
Acceptors in ZnO McCluskey, Matthew D.; Corolewski, Caleb D.; Lv, Jinpeng Journal of Applied Physics, Vol. 117, Issue 11 https://doi.org/10.1063/1.4913827	journal	March 2015
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Varistors based on polycrystalline ZnO:Cu Kutty, T. R. N.; Raghu, N. Applied Physics Letters, Vol. 54, Issue 18 https://doi.org/10.1063/1.101267	journal	May 1989
Fine structure on the green band in ZnO Reynolds, D. C.; Look, D. C.; Jogai, B. Journal of Applied Physics, Vol. 89, Issue 11 https://doi.org/10.1063/1.1356432	journal	June 2001
Synthesis and characterization of Cu-doped ZnO one-dimensional structures for miniaturized sensor applications with faster response Chow, L.; Lupan, O.; Chai, G. Sensors and Actuators A: Physical, Vol. 189 https://doi.org/10.1016/j.sna.2012.09.006	journal	January 2013
Tutorial: Defects in semiconductors—Combining experiment and theory Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G. Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948245	journal	May 2016
Effect of Copper Additive on the Microstructure and Electrical Properties of Polycrystalline Zinc Oxide Chiou, Bi-Shiou; Chung, Ming-Chih Journal of the American Ceramic Society, Vol. 75, Issue 12 https://doi.org/10.1111/j.1151-2916.1992.tb04435.x	journal	December 1992
Admittance Spectroscopy of Cu-Doped ZnO Crystals Kanai, Yasuo Japanese Journal of Applied Physics, Vol. 30, Issue Part 1, No. 4 https://doi.org/10.1143/JJAP.30.703	journal	April 1991
First-principles theory of nonradiative carrier capture via multiphonon emission Alkauskas, Audrius; Yan, Qimin; Van de Walle, Chris G. Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075202	journal	August 2014
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO Alkauskas, Audrius; Lyons, John L.; Steiauf, Daniel Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.267401	journal	December 2012
Effects of hole localization on limiting p -type conductivity in oxide and nitride semiconductors Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Journal of Applied Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.4838075	journal	January 2014
Optical and Electrical Spectroscopy of Zinc Oxide Crystals Simultaneously Doped with Copper and Donors Muller, G. physica status solidi (b), Vol. 76, Issue 2 https://doi.org/10.1002/pssb.2220760210	journal	August 1976
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion Carvalho, A.; Alkauskas, A.; Pasquarello, Alfredo Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195205	journal	November 2009
About the Cu-related green luminescence band in ZnO Reshchikov, Michael A.; Avrutin, V.; Izyumskaya, N. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 27, Issue 3 https://doi.org/10.1116/1.3110023	journal	January 2009
Mechanisms behind green photoluminescence in ZnO phosphor powders Vanheusden, K.; Warren, W. L.; Seager, C. H. Journal of Applied Physics, Vol. 79, Issue 10 https://doi.org/10.1063/1.362349	journal	May 1996
Thin films of high-resistivity zinc oxide produced by a modified CVD method Labeau, M.; Rey, P.; Deschanvres, J. L. Thin Solid Films, Vol. 213, Issue 1 https://doi.org/10.1016/0040-6090(92)90480-Y	journal	May 1992
Thin ZnS:Cu,Ga and ZnO:Cu,Ga film phosphors Kryshtab, T. G.; Khomchenko, V. S.; Papusha, V. P. Thin Solid Films, Vol. 403-404 https://doi.org/10.1016/S0040-6090(01)01535-8	journal	February 2002
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020

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