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Title: Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3

Abstract

In this study, we demonstrate an approach to identify defects in wide band gap semiconductors by comparing accumulatively-recorded derivative steady-state photo-capacitance (SSPC) spectra to simulations using results from first-principles calculations. Specifically, we present a method to simulate SSPC spectra which adopts inputs both from first-principles calculations and the experimental conditions. The applicability of the developed method is demonstrated using the cases of subsitutional Fe (FeGa) and Ti (TiGa) defects in β-Ga2O3. Using deep-level transient spectroscopy, we identify defect levels associated with $${\mathrm{Fe}}_{\text{GaI}}^{0/-}$$ (E A = 0.66 eV), $${\mathrm{Fe}}_{\text{GaII}}^{0/-}$$ (E A = 0.79 eV) and $${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$$ (E A = 1.03 eV) in the β-Ga2O3 samples studied here. Accumulatively-recorded SSPC spectra reveal several defect levels labeled $${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$–$${T}_{\mathrm{6}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$ with onsets for optical absorption between 1.5 eV and 4.3 eV. The signature $${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$ consists of several overlapping defect signatures, and is identified as being related to $${\mathrm{Fe}}_{\text{GaI}}^{0/-}$$, $${\mathrm{Fe}}_{\text{GaII}}^{0/-}$$ and $${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$$ by comparing measured and simulated accumulatively-recorded derivative SSPC spectra.

Authors:
ORCiD logo; ORCiD logo; ; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; Research Council of Norway
OSTI Identifier:
1634857
Alternate Identifier(s):
OSTI ID: 1668493
Report Number(s):
LLNL-JRNL-806785
Journal ID: ISSN 1367-2630
Grant/Contract Number:  
AC52-07NA27344; 251131
Resource Type:
Published Article
Journal Name:
New Journal of Physics
Additional Journal Information:
Journal Name: New Journal of Physics Journal Volume: 22 Journal Issue: 6; Journal ID: ISSN 1367-2630
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zimmermann, C., Kalmann Frodason, Y., Rønning, V., Varley, J. B., and Vines, L. Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3. United Kingdom: N. p., 2020. Web. doi:10.1088/1367-2630/ab8e5b.
Zimmermann, C., Kalmann Frodason, Y., Rønning, V., Varley, J. B., & Vines, L. Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3. United Kingdom. doi:10.1088/1367-2630/ab8e5b.
Zimmermann, C., Kalmann Frodason, Y., Rønning, V., Varley, J. B., and Vines, L. Wed . "Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3". United Kingdom. doi:10.1088/1367-2630/ab8e5b.
@article{osti_1634857,
title = {Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3},
author = {Zimmermann, C. and Kalmann Frodason, Y. and Rønning, V. and Varley, J. B. and Vines, L.},
abstractNote = {In this study, we demonstrate an approach to identify defects in wide band gap semiconductors by comparing accumulatively-recorded derivative steady-state photo-capacitance (SSPC) spectra to simulations using results from first-principles calculations. Specifically, we present a method to simulate SSPC spectra which adopts inputs both from first-principles calculations and the experimental conditions. The applicability of the developed method is demonstrated using the cases of subsitutional Fe (FeGa) and Ti (TiGa) defects in β-Ga2O3. Using deep-level transient spectroscopy, we identify defect levels associated with ${\mathrm{Fe}}_{\text{GaI}}^{0/-}$ (E A = 0.66 eV), ${\mathrm{Fe}}_{\text{GaII}}^{0/-}$ (E A = 0.79 eV) and ${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$ (E A = 1.03 eV) in the β-Ga2O3 samples studied here. Accumulatively-recorded SSPC spectra reveal several defect levels labeled ${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$–${T}_{\mathrm{6}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$ with onsets for optical absorption between 1.5 eV and 4.3 eV. The signature ${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$ consists of several overlapping defect signatures, and is identified as being related to ${\mathrm{Fe}}_{\text{GaI}}^{0/-}$, ${\mathrm{Fe}}_{\text{GaII}}^{0/-}$ and ${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$ by comparing measured and simulated accumulatively-recorded derivative SSPC spectra.},
doi = {10.1088/1367-2630/ab8e5b},
journal = {New Journal of Physics},
number = 6,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {6}
}

Journal Article:
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DOI: 10.1088/1367-2630/ab8e5b

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Works referenced in this record:

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

Impact of proton irradiation on conductivity and deep level defects in β-Ga 2 O 3
journal, February 2019

  • Ingebrigtsen, M. E.; Kuznetsov, A. Yu.; Svensson, B. G.
  • APL Materials, Vol. 7, Issue 2
  • DOI: 10.1063/1.5054826

Impact of deep level defects induced by high energy neutron radiation in β-Ga 2 O 3
journal, February 2019

  • Farzana, Esmat; Chaiken, Max F.; Blue, Thomas E.
  • APL Materials, Vol. 7, Issue 2
  • DOI: 10.1063/1.5054606

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

Deep‐level transient spectroscopy: A new method to characterize traps in semiconductors
journal, July 1974


Deep level defects in Ge-doped (010) β-Ga 2 O 3 layers grown by plasma-assisted molecular beam epitaxy
journal, April 2018

  • Farzana, Esmat; Ahmadi, Elaheh; Speck, James S.
  • Journal of Applied Physics, Vol. 123, Issue 16
  • DOI: 10.1063/1.5010608

Defects responsible for charge carrier removal and correlation with deep level introduction in irradiated β-Ga 2 O 3
journal, August 2018

  • Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.
  • Applied Physics Letters, Vol. 113, Issue 9
  • DOI: 10.1063/1.5049130

Deep donors and acceptors in β-Ga 2 O 3 crystals: Determination of the Fe 2+/3+ level by a noncontact method
journal, December 2019

  • Lenyk, C. A.; Gustafson, T. D.; Halliburton, L. E.
  • Journal of Applied Physics, Vol. 126, Issue 24
  • DOI: 10.1063/1.5133051

Deep-level optical spectroscopy in GaAs
journal, May 1981


Optical absorption of Fe in doped Ga 2 O 3
journal, October 2019

  • Bhandari, Suman; Zvanut, M. E.; Varley, J. B.
  • Journal of Applied Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.5124825

Recent progress in Ga 2 O 3 power devices
journal, January 2016

  • Higashiwaki, Masataka; Sasaki, Kohei; Murakami, Hisashi
  • Semiconductor Science and Technology, Vol. 31, Issue 3
  • DOI: 10.1088/0268-1242/31/3/034001

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Electrostatics-based finite-size corrections for first-principles point defect calculations
journal, May 2014


A review of Ga 2 O 3 materials, processing, and devices
journal, March 2018

  • Pearton, S. J.; Yang, Jiancheng; Cary, Patrick H.
  • Applied Physics Reviews, Vol. 5, Issue 1
  • DOI: 10.1063/1.5006941

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


Deep ultraviolet photodiodes based on β-Ga 2 O 3 /SiC heterojunction
journal, August 2013

  • Nakagomi, Shinji; Momo, Toshihiro; Takahashi, Syuhei
  • Applied Physics Letters, Vol. 103, Issue 7
  • DOI: 10.1063/1.4818620

Overlapping electron traps in n ‐type silicon studied by capacitance transient spectroscopy
journal, August 1989

  • Svensson, B. G.; Rydén, K. ‐H.; Lewerentz, B. M. S.
  • Journal of Applied Physics, Vol. 66, Issue 4
  • DOI: 10.1063/1.344389

Deep ultraviolet photodiodes based on the β-Ga2O3/GaN heterojunction
journal, August 2015

  • Nakagomi, Shinji; Sato, Taka-aki; Takahashi, Yusuke
  • Sensors and Actuators A: Physical, Vol. 232
  • DOI: 10.1016/j.sna.2015.06.011

Photocapacitance effects of deep traps in epitaxial GaAs
journal, July 1976

  • White, A. M.; Dean, P. J.; Porteous, P.
  • Journal of Applied Physics, Vol. 47, Issue 7
  • DOI: 10.1063/1.323120

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β Ga 2 O 3
journal, December 2017


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


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

  • Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G.
  • Journal of Applied Physics, Vol. 119, Issue 18
  • DOI: 10.1063/1.4948245

Electrical properties of bulk semi-insulating β-Ga 2 O 3 (Fe)
journal, October 2018

  • Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.
  • Applied Physics Letters, Vol. 113, Issue 14
  • DOI: 10.1063/1.5051986

Trap Levels in Gallium Arsenide
journal, June 1967

  • Furukawa, Yoshitaka
  • Japanese Journal of Applied Physics, Vol. 6, Issue 6
  • DOI: 10.1143/JJAP.6.675

Communication—Electrical Characterization of β-Ga 2 O 3 Single Crystal Substrates
journal, January 2017

  • Nakano, Yoshitaka
  • ECS Journal of Solid State Science and Technology, Vol. 6, Issue 9
  • DOI: 10.1149/2.0181709jss

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

Experimental electronic structure of In 2 O 3 and Ga 2 O 3
journal, August 2011


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


Dielectric properties of electron‐beam deposited Ga 2 O 3 films
journal, May 1994

  • Passlack, M.; Hunt, N. E. J.; Schubert, E. F.
  • Applied Physics Letters, Vol. 64, Issue 20
  • DOI: 10.1063/1.111452

Self-trapped holes in β-Ga 2 O 3 crystals
journal, December 2017

  • Kananen, B. E.; Giles, N. C.; Halliburton, L. E.
  • Journal of Applied Physics, Vol. 122, Issue 21
  • DOI: 10.1063/1.5007095

High-quality β-Ga 2 O 3 single crystals grown by edge-defined film-fed growth
journal, November 2016

  • Kuramata, Akito; Koshi, Kimiyoshi; Watanabe, Shinya
  • Japanese Journal of Applied Physics, Vol. 55, Issue 12
  • DOI: 10.7567/JJAP.55.1202A2

Growth of β-Ga 2 O 3 Single Crystals by the Edge-Defined, Film Fed Growth Method
journal, November 2008

  • Aida, Hideo; Nishiguchi, Kengo; Takeda, Hidetoshi
  • Japanese Journal of Applied Physics, Vol. 47, Issue 11
  • DOI: 10.1143/JJAP.47.8506

Degenerate doping in β -Ga 2 O 3 single crystals through Hf-doping
journal, March 2020

  • Saleh, Muad; Varley, Joel B.; Jesenovec, Jani
  • Semiconductor Science and Technology, Vol. 35, Issue 4
  • DOI: 10.1088/1361-6641/ab75a6

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


Thermal Ionization and Capture of Electrons Trapped in Semiconductors
journal, March 1955


Bulk β-Ga<sub>2</sub>O<sub>3</sub> with (010) and (201) Surface Orientation: Schottky Contacts and Point Defects
journal, May 2017


Point defect induced degradation of electrical properties of Ga 2 O 3 by 10 MeV proton damage
journal, January 2018

  • Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.
  • Applied Physics Letters, Vol. 112, Issue 3
  • DOI: 10.1063/1.5012993

Multiphonon, non-radiative transition rate for electrons in semiconductors and insulators
journal, June 1978


Deep level defects throughout the bandgap of (010) β-Ga 2 O 3 detected by optically and thermally stimulated defect spectroscopy
journal, February 2016

  • Zhang, Z.; Farzana, E.; Arehart, A. R.
  • Applied Physics Letters, Vol. 108, Issue 5
  • DOI: 10.1063/1.4941429

Ti- and Fe-related charge transition levels in β − Ga 2 O 3
journal, February 2020

  • Zimmermann, Christian; Frodason, Ymir Kalmann; Barnard, Abraham Willem
  • Applied Physics Letters, Vol. 116, Issue 7
  • DOI: 10.1063/1.5139402

Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides
journal, February 2012


Defect identification based on first-principles calculations for deep level transient spectroscopy
journal, November 2018

  • Wickramaratne, Darshana; Dreyer, Cyrus E.; Monserrat, Bartomeu
  • Applied Physics Letters, Vol. 113, Issue 19
  • DOI: 10.1063/1.5047808

New correlation procedure for the improvement of resolution of deep level transient spectroscopy of semiconductors
journal, September 1997

  • Istratov, A. A.
  • Journal of Applied Physics, Vol. 82, Issue 6
  • DOI: 10.1063/1.366269

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

Electrical properties of β -Ga 2 O 3 single crystals grown by the Czochralski method
journal, September 2011

  • Irmscher, K.; Galazka, Z.; Pietsch, M.
  • Journal of Applied Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.3642962

Optical transitions for impurities in Ga 2 O 3 as determined by photo-induced electron paramagnetic resonance spectroscopy
journal, February 2020

  • Bhandari, Suman; Zvanut, M. E.
  • Journal of Applied Physics, Vol. 127, Issue 6
  • DOI: 10.1063/1.5140193

Finite-size corrections for defect-involving vertical transitions in supercell calculations
journal, January 2020