DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Abstract

Transition metal impurities are known to adversely affect the efficiency of electronic and optoelectronic devices by introducing midgap defect levels that can act as efficient Shockley-Read-Hall centers. Iron impurities in GaN do not follow this pattern: their defect level is close to the conduction band and hence far from midgap. Here, using hybrid functional first-principles calculations, we uncover the electronic properties of Fe and we demonstrate that its high efficiency as a nonradiative center is due to a recombination cycle involving excited states. Unintentional incorporation of iron impurities at modest concentrations (1015 cm–3) leads to nanosecond nonradiative recombination lifetimes, which can be detrimental for the efficiency of electronic and optoelectronic devices.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [5];  [6];  [1]
  1. Univ. of California, Santa Barbara, CA (United States). Materials Dept.
  2. Univ. of California, Santa Barbara, CA (United States). Dept. of Physics
  3. Univ. of California, Santa Barbara, CA (United States). Materials Dept.; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  4. Univ. of Vienna (Austria). Faculty of Physics, Computational Materials Physics
  5. KTH Royal Inst. of Technology, Stockholm (Sweden). Dept. of Materials and Nano Physics
  6. Center for Physical Sciences and Technology, Vilnius (Lithuania)
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); European Union (EU)
OSTI Identifier:
1465786
Alternate Identifier(s):
OSTI ID: 1329497
Grant/Contract Number:  
SC0010689; AC02-05CH11231; 657054
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 109; Journal Issue: 16; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Engel, Manuel, Marsman, Martijn, Kresse, Georg, Marcinkevičius, Saulius, Alkauskas, Audrius, and Van de Walle, Chris G. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. United States: N. p., 2016. Web. doi:10.1063/1.4964831.
Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Engel, Manuel, Marsman, Martijn, Kresse, Georg, Marcinkevičius, Saulius, Alkauskas, Audrius, & Van de Walle, Chris G. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. United States. https://doi.org/10.1063/1.4964831
Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Engel, Manuel, Marsman, Martijn, Kresse, Georg, Marcinkevičius, Saulius, Alkauskas, Audrius, and Van de Walle, Chris G. Fri . "Iron as a source of efficient Shockley-Read-Hall recombination in GaN". United States. https://doi.org/10.1063/1.4964831. https://www.osti.gov/servlets/purl/1465786.
@article{osti_1465786,
title = {Iron as a source of efficient Shockley-Read-Hall recombination in GaN},
author = {Wickramaratne, Darshana and Shen, Jimmy-Xuan and Dreyer, Cyrus E. and Engel, Manuel and Marsman, Martijn and Kresse, Georg and Marcinkevičius, Saulius and Alkauskas, Audrius and Van de Walle, Chris G.},
abstractNote = {Transition metal impurities are known to adversely affect the efficiency of electronic and optoelectronic devices by introducing midgap defect levels that can act as efficient Shockley-Read-Hall centers. Iron impurities in GaN do not follow this pattern: their defect level is close to the conduction band and hence far from midgap. Here, using hybrid functional first-principles calculations, we uncover the electronic properties of Fe and we demonstrate that its high efficiency as a nonradiative center is due to a recombination cycle involving excited states. Unintentional incorporation of iron impurities at modest concentrations (1015 cm–3) leads to nanosecond nonradiative recombination lifetimes, which can be detrimental for the efficiency of electronic and optoelectronic devices.},
doi = {10.1063/1.4964831},
journal = {Applied Physics Letters},
number = 16,
volume = 109,
place = {United States},
year = {Fri Oct 21 00:00:00 EDT 2016},
month = {Fri Oct 21 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 51 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

AlGaN/GaN HEMTs-an overview of device operation and applications
journal, June 2002


Charge transfer in semi-insulating Fe-doped GaN
journal, July 2012

  • Dashdorj, J.; Zvanut, M. E.; Harrison, J. G.
  • Journal of Applied Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.4732352

Projector augmented-wave method
journal, December 1994


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

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
journal, August 2014


An ODMR study of a luminescence excitation process in ZnSe:Fe
journal, July 1983

  • O'Donnell, K. P.; Lee, K. M.; Watkins, G. D.
  • Journal of Physics C: Solid State Physics, Vol. 16, Issue 20
  • DOI: 10.1088/0022-3719/16/20/007

Droop in InGaN light-emitting diodes: A differential carrier lifetime analysis
journal, March 2010

  • David, Aurélien; Grundmann, Michael J.
  • Applied Physics Letters, Vol. 96, Issue 10
  • DOI: 10.1063/1.3330870

Electrical properties and recombination activity of copper, nickel and cobalt in silicon
journal, February 1998

  • Istratov, A. A.; Weber, E. R.
  • Applied Physics A: Materials Science & Processing, Vol. 66, Issue 2
  • DOI: 10.1007/s003390050649

Zeeman spectroscopy of the Fe 3+ center in GaN
journal, November 1995

  • Heitz, R.; Thurian, P.; Loa, I.
  • Applied Physics Letters, Vol. 67, Issue 19
  • DOI: 10.1063/1.114796

Infrared luminescence of residual iron deep level acceptors in gallium nitride (GaN) epitaxial layers
journal, February 1994

  • Baur, J.; Maier, K.; Kunzer, M.
  • Applied Physics Letters, Vol. 64, Issue 7
  • DOI: 10.1063/1.111003

Electrostatic interactions between charged defects in supercells
journal, December 2010

  • Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
  • physica status solidi (b), Vol. 248, Issue 5
  • DOI: 10.1002/pssb.201046289

Statistics of the Recombinations of Holes and Electrons
journal, September 1952


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


Role of Fe impurity complexes in the degradation of GaN/AlGaN high-electron-mobility transistors
journal, February 2015

  • Puzyrev, Y. S.; Schrimpf, R. D.; Fleetwood, D. M.
  • Applied Physics Letters, Vol. 106, Issue 5
  • DOI: 10.1063/1.4907675

First-principles calculations for point defects in solids
journal, March 2014

  • Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
  • Reviews of Modern Physics, Vol. 86, Issue 1
  • DOI: 10.1103/RevModPhys.86.253

Electron and Hole Capture Cross-Sections of Fe Acceptors in GaN:Fe Epitaxially Grown on Sapphire
journal, September 2007

  • Aggerstam, T.; Pinos, A.; Marcinkevičius, S.
  • Journal of Electronic Materials, Vol. 36, Issue 12
  • DOI: 10.1007/s11664-007-0202-9

History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination
journal, October 2013


Photoexcited carrier trapping and recombination at Fe centers in GaN
journal, June 2016

  • Uždavinys, T. K.; Marcinkevičius, S.; Leach, J. H.
  • Journal of Applied Physics, Vol. 119, Issue 21
  • DOI: 10.1063/1.4953219

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


Spatially-resolved spectroscopic measurements of E c  − 0.57 eV traps in AlGaN/GaN high electron mobility transistors
journal, May 2013

  • Cardwell, D. W.; Sasikumar, A.; Arehart, A. R.
  • Applied Physics Letters, Vol. 102, Issue 19
  • DOI: 10.1063/1.4806980

Carrier-capture characteristics of point defects in GaN and ZnO
conference, January 2014

  • Reshchikov, Michael A.
  • INTERNATIONAL CONFERENCE ON DEFECTS IN SEMICONDUCTORS 2013: Proceedings of the 27th International Conference on Defects in Semiconductors, ICDS-2013, AIP Conference Proceedings
  • DOI: 10.1063/1.4865619

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


Polarization-Engineered III-Nitride Heterojunction Tunnel Field-Effect Transistors
journal, January 2015

  • Li, Wenjun; Sharmin, Saima; Ilatikhameneh, Hesameddin
  • IEEE Journal on Exploratory Solid-State Computational Devices and Circuits, Vol. 1
  • DOI: 10.1109/JXCDC.2015.2426433

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Zeeman spectroscopy of the internal transition 4 T 1 to 6 A 1 of Fe 3+ ions in wurtzite GaN
journal, December 2015

  • Neuschl, B.; Gödecke, M. L.; Thonke, K.
  • Journal of Applied Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.4936124

Nonradiative capture and recombination by multiphonon emission in GaAs and GaP
journal, January 1977


Electrical and optical properties of Cr and Fe implanted n -GaN
journal, May 2003

  • Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.
  • Journal of Applied Physics, Vol. 93, Issue 9
  • DOI: 10.1063/1.1565677

Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations
journal, July 2011


Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations
journal, May 2014

  • Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct5001268

Temperature-Dependent $I$– $V$ Characteristics of a Vertical $\hbox{In}_{0.53}\hbox{Ga}_{0.47}\hbox{As}$ Tunnel FET
journal, June 2010

  • Mookerjea, Saurabh; Mohata, Dheeraj; Mayer, Theresa
  • IEEE Electron Device Letters, Vol. 31, Issue 6
  • DOI: 10.1109/LED.2010.2045631

Fe in III–V and II–VI semiconductors
journal, March 2008

  • Malguth, Enno; Hoffmann, Axel; Phillips, Matthew R.
  • physica status solidi (b), Vol. 245, Issue 3
  • DOI: 10.1002/pssb.200743315

Electron-Hole Recombination in Germanium
journal, July 1952


Works referencing / citing this record:

Deep‐Level Defects and Impurities in InGaN Alloys
journal, April 2020

  • Wickramaratne, Darshana; Dreyer, Cyrus E.; Shen, Jimmy-Xuan
  • physica status solidi (b), Vol. 257, Issue 4
  • DOI: 10.1002/pssb.201900534

Field-assisted Shockley-Read-Hall recombinations in III-nitride quantum wells
journal, December 2017

  • David, Aurelien; Hurni, Christophe A.; Young, Nathan G.
  • Applied Physics Letters, Vol. 111, Issue 23
  • DOI: 10.1063/1.5003112

Iron and intrinsic deep level states in Ga 2 O 3
journal, January 2018

  • Ingebrigtsen, M. E.; Varley, J. B.; Kuznetsov, A. Yu.
  • Applied Physics Letters, Vol. 112, Issue 4
  • DOI: 10.1063/1.5020134

Compensation and persistent photocapacitance in homoepitaxial Sn-doped β-Ga 2 O 3
journal, March 2018

  • Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.
  • Journal of Applied Physics, Vol. 123, Issue 11
  • DOI: 10.1063/1.5025916

GaN surface as the source of non-radiative defects in InGaN/GaN quantum wells
journal, September 2018

  • Haller, C.; Carlin, J. -F.; Jacopin, G.
  • Applied Physics Letters, Vol. 113, Issue 11
  • DOI: 10.1063/1.5048010

Photo-EPR study of compensated defects in Be-doped GaN substrates
journal, February 2019

  • Willoughby, W. R.; Zvanut, M. E.; Bockowski, M.
  • Journal of Applied Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.5058142

Ultrafast bulk carrier dynamics in various GaN crystals at near-infrared wavelengths under one- and two-photon absorption
journal, March 2019

  • Fang, Yu; Yang, Junyi; Xiao, Zhengguo
  • Applied Physics Letters, Vol. 114, Issue 11
  • DOI: 10.1063/1.5089108

Recombination dynamics in GaInN/GaN quantum wells
journal, June 2019


Lifetime Degradation by Oxygen Precipitation Combined with Metal Contamination in Czochralski Silicon for Solar Cells
journal, January 2019

  • Onishi, Kohei; Kinoshita, Kosuke; Kojima, Takuto
  • ECS Journal of Solid State Science and Technology, Vol. 8, Issue 4
  • DOI: 10.1149/2.0111904jss

Electrical Properties, Deep Levels and Luminescence Related to Fe in Bulk Semi-Insulating β-Ga 2 O 3 Doped with Fe
journal, January 2019

  • Polyakov, A. Y.; Smirnov, N. B.; Schemerov, I. V.
  • ECS Journal of Solid State Science and Technology, Vol. 8, Issue 7
  • DOI: 10.1149/2.0171907jss

Field-assisted Shockley-Read-Hall recombinations in III-Nitride quantum wells
text, January 2017