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Title: Role of point defects in the electrical and optical properties of In 2 O 3

Abstract

Using hybrid density-functional calculations we investigate the effects of native point defects on the electrical and optical properties of In2O3. We analyze formation energies, transition levels, and local lattice relaxations for all native point defects. We find that donor defects are in general more energetically favorable than acceptor defects, except near O-rich conditions, where oxygen interstitials and indium vacancies have low formation energy in n-type In2O3. The oxygen vacancy is the lowest-energy donor defect with transition level (2+/+) slightly below and (+/0) slightly above the conduction-band minimum (CBM), with a predicted luminescence peak at 2.3 eV associated with the transition $V$ $$^{0}_{O}$$ → $V$ $$^{+}_{O}$$. Despite being a shallow donor, the oxygen vacancy becomes electrically inactive for Fermi levels at or higher than ~0.1 eV above the CBM. As a result, this indicates that conductivity due to oxygen vacancies will saturate at rather low carrier concentrations when compared to typical carrier concentrations required for transparent conducting oxides in many device applications.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5];  [6];  [2]
  1. Univ. of Delaware, Newark, DE (United States); Kasetsart Univ., Bangkok (Thailand)
  2. Univ. of Delaware, Newark, DE (United States)
  3. Kasetsart Univ., Bangkok (Thailand); Thailand Center of Excellence in Physics (ThEP Center), Bangkok (Thailand)
  4. The Inst. for the Promotion of Teaching Science and Technology, Bangkok (Thailand)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1577946
Report Number(s):
LLNL-JRNL-792281
Journal ID: ISSN 2475-9953; PRMHAR; 990446
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., and Janotti, Anderson. Role of point defects in the electrical and optical properties of In2O3. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.074604.
Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., & Janotti, Anderson. Role of point defects in the electrical and optical properties of In2O3. United States. doi:https://doi.org/10.1103/PhysRevMaterials.3.074604
Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., and Janotti, Anderson. Mon . "Role of point defects in the electrical and optical properties of In2O3". United States. doi:https://doi.org/10.1103/PhysRevMaterials.3.074604. https://www.osti.gov/servlets/purl/1577946.
@article{osti_1577946,
title = {Role of point defects in the electrical and optical properties of In2O3},
author = {Chatratin, Intuon and Sabino, Fernando P. and Reunchan, Pakpoom and Limpijumnong, Sukit and Varley, Joel B. and Van de Walle, Chris G. and Janotti, Anderson},
abstractNote = {Using hybrid density-functional calculations we investigate the effects of native point defects on the electrical and optical properties of In2O3. We analyze formation energies, transition levels, and local lattice relaxations for all native point defects. We find that donor defects are in general more energetically favorable than acceptor defects, except near O-rich conditions, where oxygen interstitials and indium vacancies have low formation energy in n-type In2O3. The oxygen vacancy is the lowest-energy donor defect with transition level (2+/+) slightly below and (+/0) slightly above the conduction-band minimum (CBM), with a predicted luminescence peak at 2.3 eV associated with the transition $V$ $^{0}_{O}$ → $V$ $^{+}_{O}$. Despite being a shallow donor, the oxygen vacancy becomes electrically inactive for Fermi levels at or higher than ~0.1 eV above the CBM. As a result, this indicates that conductivity due to oxygen vacancies will saturate at rather low carrier concentrations when compared to typical carrier concentrations required for transparent conducting oxides in many device applications.},
doi = {10.1103/PhysRevMaterials.3.074604},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}

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Works referenced in this record:

Transparent conductors—A status review
journal, April 1983


Transparent Conducting Oxides
journal, August 2000


Evaporated Sn‐doped In 2 O 3 films: Basic optical properties and applications to energy‐efficient windows
journal, December 1986

  • Hamberg, I.; Granqvist, C. G.
  • Journal of Applied Physics, Vol. 60, Issue 11
  • DOI: 10.1063/1.337534

Epitaxial Sb-doped SnO2 and Sn-doped In2O3 transparent conducting oxide contacts on GaN-based light emitting diodes
journal, April 2016


Melt growth, characterization and properties of bulk In2O3 single crystals
journal, January 2013


A novel crystal growth technique from the melt: Levitation-Assisted Self-Seeding Crystal Growth Method
journal, February 2014


High electron mobility In2O3(001) and (111) thin films with nondegenerate electron concentration
journal, August 2010

  • Bierwagen, Oliver; Speck, James S.
  • Applied Physics Letters, Vol. 97, Issue 7
  • DOI: 10.1063/1.3480416

Indium oxide—a transparent, wide-band gap semiconductor for (opto)electronic applications
journal, January 2015


Electrical Properties of Single Crystals of Indium Oxide
journal, September 1962


Electrical and Optical Properties of Sputtered In2O3 films. I. Electrical Properties and Intrinsic Absorption
journal, January 1968


Electrical properties of In2O3
journal, October 1973


Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides
journal, January 2007


Intrinsic n -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In 2 O 3 , SnO 2 , and ZnO
journal, December 2009


Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide
journal, October 2009


Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides
journal, May 2018


Defect formation in In 2 O 3 and SnO 2 : a new atomistic approach based on accurate lattice energies
journal, January 2018

  • Hou, Qing; Buckeridge, John; Lazauskas, Tomas
  • Journal of Materials Chemistry C, Vol. 6, Issue 45
  • DOI: 10.1039/C8TC04760J

Electron concentration and mobility in In2O3
journal, January 1977


Low‐resistivity transparent In 2 O 3 films prepared by reactive ion plating
journal, March 1994

  • Jeong, J. I.; Moon, J. H.; Hong, J. H.
  • Applied Physics Letters, Vol. 64, Issue 10
  • DOI: 10.1063/1.110893

Precise measurements of oxygen content: Oxygen vacancies in transparent conducting indium oxide films
journal, June 1991

  • Bellingham, J. R.; Mackenzie, A. P.; Phillips, W. A.
  • Applied Physics Letters, Vol. 58, Issue 22
  • DOI: 10.1063/1.104858

Study of the effect of the oxygen partial pressure on the properties of rf reactive magnetron sputtered tin-doped indium oxide films
journal, December 1997


The origin of n-type conductivity in undoped In2O3
journal, August 2005

  • Tomita, Takumi; Yamashita, Kazuyoshi; Hayafuji, Yoshinori
  • Applied Physics Letters, Vol. 87, Issue 5
  • DOI: 10.1063/1.2001741

Electrical transport, electrothermal transport, and effective electron mass in single-crystalline In 2 O 3 films
journal, August 2013


Native point defects in ZnO
journal, October 2007


Sources of Electrical Conductivity in SnO 2
journal, July 2008


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


Hydrogen doping in indium oxide: An ab initio study
journal, November 2009


First-Principles Calculations of Anion Vacancies in Oxides and Nitrides
journal, January 2002


Nature of the Band Gap of In 2 O 3 Revealed by First-Principles Calculations and X-Ray Spectroscopy
journal, April 2008


Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M 2 O 3 ( M = Al , Ga , In )
journal, November 2015


Growth of In2O3(100) on Y-stabilized ZrO2(100) by O-plasma assisted molecular beam epitaxy
journal, March 2008

  • Bourlange, A.; Payne, D. J.; Egdell, R. G.
  • Applied Physics Letters, Vol. 92, Issue 9
  • DOI: 10.1063/1.2889500

On the nature and temperature dependence of the fundamental band gap of In 2 O 3 : Nature and temperature dependence of the fundamental band gap of In
journal, September 2013

  • Irmscher, K.; Naumann, M.; Pietsch, M.
  • physica status solidi (a), Vol. 211, Issue 1
  • DOI: 10.1002/pssa.201330184

Optical Properties of Indium Oxide
journal, January 1966

  • Weiher, R. L.; Ley, R. P.
  • Journal of Applied Physics, Vol. 37, Issue 1
  • DOI: 10.1063/1.1707830

Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors
journal, July 2006


Vacancy defects in indium oxide: An ab-initio study
journal, May 2011


Thermodynamics of native defects in In 2 O 3 crystals using a first-principles method
journal, January 2014

  • Liu, Jian; Liu, Tingyu; Liu, Fengming
  • RSC Adv., Vol. 4, Issue 70
  • DOI: 10.1039/C4RA07046A

Polymorphism of indium oxide: Materials physics of orthorhombic In 2 O 3
journal, October 2013


Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In 2 O 3 and ZnO
journal, July 2012


Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study
journal, February 2015


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

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

Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology
journal, September 2010

  • Ágoston, Péter; Körber, Christoph; Klein, Andreas
  • Journal of Applied Physics, Vol. 108, Issue 5
  • DOI: 10.1063/1.3467780

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

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


Projector augmented-wave method
journal, December 1994


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


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


Refinement of the crystal structure of In 2 O 3 at two wavelengths
journal, November 1966


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


Transport and angular resolved photoemission measurements of the electronic properties of In 2 O 3 bulk single crystals
journal, May 2012

  • Scherer, V.; Janowitz, C.; Krapf, A.
  • Applied Physics Letters, Vol. 100, Issue 21
  • DOI: 10.1063/1.4719665

Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In 2 O 3
journal, May 2009


Effect of nitrogen annealing on the structural, optical and photoluminescence properties of In2O3 thin films
journal, August 2016


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


Hydrogenated cation vacancies in semiconducting oxides
journal, August 2011


Compensating vacancy defects in Sn- and Mg-doped In 2 O 3
journal, December 2014


Substitutional diatomic molecules NO, NC, CO, N2, and O2: Their vibrational frequencies and effects on p doping of ZnO
journal, May 2005

  • Limpijumnong, Sukit; Li, Xiaonan; Wei, Su-Huai
  • Applied Physics Letters, Vol. 86, Issue 21
  • DOI: 10.1063/1.1931823

Ab initio modeling of diffusion in indium oxide
journal, May 2010


    Works referencing / citing this record:

    Defect chemistry of disordered solid-state electrolyte Li 10 GeP 2 S 12
    journal, January 2020

    • Gorai, Prashun; Long, Hai; Jones, Eric
    • Journal of Materials Chemistry A, Vol. 8, Issue 7
    • DOI: 10.1039/c9ta10964a