skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Tutorial: Defects in semiconductors—Combining experiment and theory

Abstract

Point defects affect or even completely determine physical and chemical properties of semiconductors. Characterization of point defects based on experimental techniques alone is often inconclusive. In such cases, the combination of experiment and theory is crucial to gain understanding of the system studied. Here in this tutorial, we explain how and when such comparison provides new understanding of the defect physics. More specifically, we focus on processes that can be analyzed or understood in terms of configuration coordinate diagrams of defects in their different charge states. These processes include light absorption, luminescence, and nonradiative capture of charge carriers. Recent theoretical developments to describe these processes are reviewed.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Center for Physical Sciences and Technology, Vilnius, (Lithuania)
  2. Washington State Univ., Pullman, WA (United States). Dept. of Physics and Astronomy
  3. Univ. of California, Santa Barbara, CA (United States). Materials Dept.
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States); Washington State Univ., Pullman, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1471061
Alternate Identifier(s):
OSTI ID: 1252795; OSTI ID: 1489137
Grant/Contract Number:  
SC0010689; FG02-07ER46386
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 18; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Alkauskas, Audrius, McCluskey, Matthew D., and Van de Walle, Chris G. Tutorial: Defects in semiconductors—Combining experiment and theory. United States: N. p., 2016. Web. doi:10.1063/1.4948245.
Alkauskas, Audrius, McCluskey, Matthew D., & Van de Walle, Chris G. Tutorial: Defects in semiconductors—Combining experiment and theory. United States. doi:10.1063/1.4948245.
Alkauskas, Audrius, McCluskey, Matthew D., and Van de Walle, Chris G. Thu . "Tutorial: Defects in semiconductors—Combining experiment and theory". United States. doi:10.1063/1.4948245. https://www.osti.gov/servlets/purl/1471061.
@article{osti_1471061,
title = {Tutorial: Defects in semiconductors—Combining experiment and theory},
author = {Alkauskas, Audrius and McCluskey, Matthew D. and Van de Walle, Chris G.},
abstractNote = {Point defects affect or even completely determine physical and chemical properties of semiconductors. Characterization of point defects based on experimental techniques alone is often inconclusive. In such cases, the combination of experiment and theory is crucial to gain understanding of the system studied. Here in this tutorial, we explain how and when such comparison provides new understanding of the defect physics. More specifically, we focus on processes that can be analyzed or understood in terms of configuration coordinate diagrams of defects in their different charge states. These processes include light absorption, luminescence, and nonradiative capture of charge carriers. Recent theoretical developments to describe these processes are reviewed.},
doi = {10.1063/1.4948245},
journal = {Journal of Applied Physics},
number = 18,
volume = 119,
place = {United States},
year = {2016},
month = {5}
}

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

Citation Metrics:
Cited by: 31 works
Citation information provided by
Web of Science

Figures / Tables:

Fig. 1. Fig. 1.: Configuration coordinate diagram, showing important energies and optical transitions. For this example, Etherm gives the acceptor level relative to the CBM.

Save / Share:

Works referenced in this record:

Hydrogen in Semiconductors
journal, August 2006


An essay on condensed matter physics in the twentieth century
journal, March 1999


Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors
journal, December 2012


Carbon as a source for yellow luminescence in GaN: Isolated C N defect or its complexes
journal, October 2015

  • Christenson, Sayre G.; Xie, Weiyu; Sun, Y. Y.
  • Journal of Applied Physics, Vol. 118, Issue 13
  • DOI: 10.1063/1.4932206

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

Theory of inelastic multiphonon scattering and carrier capture by defects in semiconductors: Application to capture cross sections
journal, December 2015

  • Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X. -G.
  • Physical Review B, Vol. 92, Issue 21
  • DOI: 10.1103/PhysRevB.92.214111

Defect identification in semiconductors with positron annihilation: Experiment and theory
journal, November 2013


Effect of improved band-gap description in density functional theory on defect energy levels in -quartz
journal, December 2007


Long‐lifetime photoconductivity effect in n ‐type GaAlAs
journal, September 1977

  • Nelson, R. J.
  • Applied Physics Letters, Vol. 31, Issue 5
  • DOI: 10.1063/1.89696

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009


Comparative study of ab initio nonradiative recombination rate calculations under different formalisms
journal, May 2015


Extended x-ray absorption fine structure—its strengths and limitations as a structural tool
journal, October 1981


Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986


Vibrational properties of impurities in semiconductors
journal, November 2009

  • Estreicher, S. K.; Backlund, D.; Gibbons, T. M.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8
  • DOI: 10.1088/0965-0393/17/8/084006

First-principles determination of defect energy levels through hybrid density functionals and GW
journal, March 2015


Atom-like crystal defects: From quantum computers to biological sensors
journal, October 2014

  • Childress, Lilian; Walsworth, Ronald; Lukin, Mikhail
  • Physics Today, Vol. 67, Issue 10
  • DOI: 10.1063/PT.3.2549

Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange
journal, December 2000


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

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


Observation of a vacancy at the DX center in Si- and Sn-doped AlGaAs
journal, November 1993


Nitrogen is a deep acceptor in ZnO
journal, April 2011

  • Tarun, M. C.; Iqbal, M. Zafar; McCluskey, M. D.
  • AIP Advances, Vol. 1, Issue 2
  • DOI: 10.1063/1.3582819

First-principles calculations of hyperfine parameters
journal, February 1993


Deep donor levels ( D X centers) in III‐V semiconductors
journal, February 1990

  • Mooney, P. M.
  • Journal of Applied Physics, Vol. 67, Issue 3
  • DOI: 10.1063/1.345628

Generalized Koopmans density functional calculations reveal the deep acceptor state of N O in ZnO
journal, May 2010


Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
journal, June 2008


Nature of Luminescence Transitions in ZnS Crvstals
journal, July 1964

  • Shionoya, Shigeo; Koda, Takao; Era, Koh
  • Journal of the Physical Society of Japan, Vol. 19, Issue 7
  • DOI: 10.1143/JPSJ.19.1157

Identification of hydrogen configurations in p -type GaN through first-principles calculations of vibrational frequencies
journal, August 2003

  • Limpijumnong, Sukit; Northrup, John E.; Van de Walle, Chris G.
  • Physical Review B, Vol. 68, Issue 7
  • DOI: 10.1103/PhysRevB.68.075206

Persistent Photoconductivity in Strontium Titanate
journal, October 2013


Interaction of Normal Modes with Electron Traps
journal, October 1959


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


The Franck‐Condon Principle and Its Application to Crystals
journal, November 1952

  • Lax, Melvin
  • The Journal of Chemical Physics, Vol. 20, Issue 11
  • DOI: 10.1063/1.1700283

Local vibrational modes of impurities in semiconductors
journal, April 2000

  • McCluskey, M. D.
  • Journal of Applied Physics, Vol. 87, Issue 8
  • DOI: 10.1063/1.372453

Chemical and Electrochemical Electron-Transfer Theory
journal, October 1964


Holographic data storage systems
journal, August 2004


Application of the Method of Generating Function to Radiative and Non-Radiative Transitions of a Trapped Electron in a Crystal
journal, February 1955

  • Kubo, Ryogo; Toyozawa, Yutaka
  • Progress of Theoretical Physics, Vol. 13, Issue 2
  • DOI: 10.1143/PTP.13.160

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

  • Van de Walle, Chris G.; Neugebauer, Jörg
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1682673

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN
journal, January 2014


First-principles study of van der Waals interactions in MoS 2 and MoO 3
journal, July 2014


Accurate treatment of solids with the HSE screened hybrid
journal, October 2010

  • Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E.
  • physica status solidi (b), Vol. 248, Issue 4
  • DOI: 10.1002/pssb.201046303

Why nitrogen cannot lead to p-type conductivity in ZnO
journal, December 2009

  • Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
  • Applied Physics Letters, Vol. 95, Issue 25
  • DOI: 10.1063/1.3274043

Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe
journal, October 2002


Effects of doping on the lattice parameter of SrTiO 3
journal, June 2012

  • Janotti, Anderson; Jalan, Bharat; Stemmer, Susanne
  • Applied Physics Letters, Vol. 100, Issue 26
  • DOI: 10.1063/1.4730998

Quantum computing with defects
journal, October 2013

  • Gordon, Luke; Weber, Justin R.; Varley, Joel B.
  • MRS Bulletin, Vol. 38, Issue 10
  • DOI: 10.1557/mrs.2013.206

Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors
journal, April 2012


Theory of the Atomic and Electronic Structure of DX Centers in GaAs and Al x Ga 1 x As Alloys
journal, August 1988


Local-vibrational-mode spectroscopy of DX centers in Si-doped GaAs under hydrostatic pressure
journal, February 1991


Carbon impurities and the yellow luminescence in GaN
journal, October 2010

  • Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
  • Applied Physics Letters, Vol. 97, Issue 15
  • DOI: 10.1063/1.3492841

Acceptors in ZnO
journal, March 2015

  • McCluskey, Matthew D.; Corolewski, Caleb D.; Lv, Jinpeng
  • Journal of Applied Physics, Vol. 117, Issue 11
  • DOI: 10.1063/1.4913827

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

Inhomogeneous Electron Gas
journal, November 1964


Comparison of density functionals for nitrogen impurities in ZnO
journal, June 2013

  • Sakong, Sung; Gutjahr, Johann; Kratzer, Peter
  • The Journal of Chemical Physics, Vol. 138, Issue 23
  • DOI: 10.1063/1.4810862

Structure and Dynamics of Point Defects in Crystalline Silicon
journal, January 2000


Luminescence in GaN co-doped with carbon and silicon
journal, March 2004


Simulation of structured 4T1→6A1 emission bands of Mn2+ impurity in Zn2SiO4: A first-principle methodology
journal, August 2012


Accurate defect levels obtained from the HSE06 range-separated hybrid functional
journal, April 2010


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


First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres
journal, July 2014


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

Luminescence properties of defects in GaN
journal, March 2005

  • Reshchikov, Michael A.; Morkoç, Hadis
  • Journal of Applied Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.1868059

Effects of hole localization on limiting p -type conductivity in oxide and nitride semiconductors
journal, January 2014

  • Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
  • Journal of Applied Physics, Vol. 115, Issue 1
  • DOI: 10.1063/1.4838075

Thermal capture of electrons in silicon
journal, July 1957


Negative oxygen vacancies in HfO2 as charge traps in high-k stacks
journal, August 2006

  • Gavartin, J. L.; Muñoz Ramo, D.; Shluger, A. L.
  • Applied Physics Letters, Vol. 89, Issue 8
  • DOI: 10.1063/1.2236466

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


Effects of impurities on the lattice parameters of GaN
journal, October 2003


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

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

First-principles theory of acceptors in nitride semiconductors: First-principles theory of acceptors in nitride semiconductors
journal, April 2015

  • Lyons, John L.; Alkauskas, Audrius; Janotti, Anderson
  • physica status solidi (b), Vol. 252, Issue 5
  • DOI: 10.1002/pssb.201552062

Silicon Self-Diffusion in Isotope Heterostructures
journal, July 1998


Defects in ZnO
journal, October 2009

  • McCluskey, M. D.; Jokela, S. J.
  • Journal of Applied Physics, Vol. 106, Issue 7
  • DOI: 10.1063/1.3216464

First-Principles Optical Spectra for F Centers in MgO
journal, March 2012


Electron paramagnetic resonance and photo-electron paramagnetic resonance investigation on the recharging of the substitutional nitrogen acceptor in ZnO
journal, November 2012

  • Stehr, J. E.; Hofmann, D. M.; Meyer, B. K.
  • Journal of Applied Physics, Vol. 112, Issue 10
  • DOI: 10.1063/1.4765729

Mechanism of Yellow Luminescence in GaN
journal, December 1980

  • Ogino, Toshio; Aoki, Masaharu
  • Japanese Journal of Applied Physics, Vol. 19, Issue 12
  • DOI: 10.1143/JJAP.19.2395

    Works referencing / citing this record:

    Point defect engineering in thin-film solar cells
    journal, June 2018


    Point defect engineering in thin-film solar cells
    journal, June 2018


    Self-trapped hole and impurity-related broad luminescence in β -Ga 2 O 3
    journal, February 2020

    • Frodason, Y. K.; Johansen, K. M.; Vines, L.
    • Journal of Applied Physics, Vol. 127, Issue 7
    • DOI: 10.1063/1.5140742

    Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
    journal, April 2020

    • Mannodi-Kanakkithodi, Arun; Toriyama, Michael Y.; Sen, Fatih G.
    • npj Computational Materials, Vol. 6, Issue 1
    • DOI: 10.1038/s41524-020-0296-7