Role of point defects in the electrical and optical properties of In2O3

Chatratin, Intuon; Sabino, Fernando P.; Reunchan, Pakpoom; Limpijumnong, Sukit; Varley, Joel B.; Van de Walle, Chris G.; Janotti, Anderson

doi:10.1103/PhysRevMaterials.3.074604

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:

Chatratin, Intuon ^[1]; Sabino, Fernando P. ^[2];

^[3]; Limpijumnong, Sukit ^[4]; Varley, Joel B. ^[5]; Van de Walle, Chris G. ^[6]; Janotti, Anderson ^[2]

Univ. of Delaware, Newark, DE (United States); Kasetsart Univ., Bangkok (Thailand)
Univ. of Delaware, Newark, DE (United States)
Kasetsart Univ., Bangkok (Thailand); Thailand Center of Excellence in Physics (ThEP Center), Bangkok (Thailand)
The Inst. for the Promotion of Teaching Science and Technology, Bangkok (Thailand)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Santa Barbara, CA (United States)

Publication Date:: 2019-07-29

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; TRN: US2102669

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.

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                    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.  https://doi.org/10.1103/PhysRevMaterials.3.074604

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                    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.  https://doi.org/10.1103/PhysRevMaterials.3.074604.  https://www.osti.gov/servlets/purl/1577946.

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@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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Figures / Tables:

TABLE I: Calculated lattice parameter, band gap, and enthalpy of formation for In₂O₃ in the bixbyite phase. Both DFT-LDA and HSE results are listed along with the experimental values.

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

Janotti, Anderson; Segev, David; Van de Walle, Chris G.
Physical Review B, Vol. 74, Issue 4
DOI: 10.1103/PhysRevB.74.045202

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

Galazka, Z.; Uecker, R.; Irmscher, K.
Journal of Crystal Growth, Vol. 362
DOI: 10.1016/j.jcrysgro.2011.10.029

Hydrogenated cation vacancies in semiconducting oxides
journal, August 2011

Varley, J. B.; Peelaers, H.; Janotti, A.
Journal of Physics: Condensed Matter, Vol. 23, Issue 33
DOI: 10.1088/0953-8984/23/33/334212

Plasma-assisted molecular beam epitaxy of Sn-doped In ₂ O ₃ : Sn incorporation, structural changes, doping limits, and compensation : Plasma-assisted molecular beam epitaxy of Sn-doped In
journal, October 2013

Bierwagen, Oliver; Speck, James S.
physica status solidi (a), Vol. 211, Issue 1
DOI: 10.1002/pssa.201330224

Many-electron effects on the dielectric function of cubic ${In}_{2} O_{3}$ : Effective electron mass, band nonparabolicity, band gap renormalization, and Burstein-Moss shift
journal, January 2016

Feneberg, Martin; Nixdorf, Jakob; Lidig, Christian
Physical Review B, Vol. 93, Issue 4
DOI: 10.1103/PhysRevB.93.045203

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

Tanaka, Isao; Tatsumi, Kazuyoshi; Nakano, Masanobu
Journal of the American Ceramic Society, Vol. 85, Issue 1
DOI: 10.1111/j.1151-2916.2002.tb00041.x

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

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

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

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

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

Tsai, Min-Ying; Bierwagen, Oliver; Speck, James S.
Thin Solid Films, Vol. 605
DOI: 10.1016/j.tsf.2015.09.022

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

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

Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy
journal, April 2008

Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai
Physical Review Letters, Vol. 100, Issue 16
DOI: 10.1103/PhysRevLett.100.167402

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

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

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

Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
Physical Review Letters, Vol. 102, Issue 1
DOI: 10.1103/PhysRevLett.102.016402

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Electron concentration and mobility in In2O3
journal, January 1977

De Wit, J. H. W.; Van Unen, G.; Lahey, M.
Journal of Physics and Chemistry of Solids, Vol. 38, Issue 8
DOI: 10.1016/0022-3697(77)90117-2

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

Marezio, M.
Acta Crystallographica, Vol. 20, Issue 6
DOI: 10.1107/S0365110X66001749

Electrical properties of In2O3
journal, October 1973

De Wit, J. H. W.
Journal of Solid State Chemistry, Vol. 8, Issue 2
DOI: 10.1016/0022-4596(73)90007-8

Compensating vacancy defects in Sn- and Mg-doped ${In}_{2} O_{3}$
journal, December 2014

Korhonen, E.; Tuomisto, F.; Bierwagen, O.
Physical Review B, Vol. 90, Issue 24
DOI: 10.1103/PhysRevB.90.245307

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

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

Müller, H. K.
Physica Status Solidi (b), Vol. 27, Issue 2
DOI: 10.1002/pssb.19680270229

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

Yin, Wan-Jian; Ma, Jie; Wei, Su-Huai
Physical Review B, Vol. 86, Issue 4
DOI: 10.1103/PhysRevB.86.045211

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

Lany, Stephan; Zunger, Alex
Physical Review Letters, Vol. 98, Issue 4
DOI: 10.1103/PhysRevLett.98.045501

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

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

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

Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao
Physical Review B, Vol. 77, Issue 24
DOI: 10.1103/PhysRevB.77.245202

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

Transparent conductors—A status review
journal, April 1983

Chopra, K. L.; Major, S.; Pandya, D. K.
Thin Solid Films, Vol. 102, Issue 1
DOI: 10.1016/0040-6090(83)90256-0

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

Native point defects in ZnO
journal, October 2007

Janotti, Anderson; Van de Walle, Chris G.
Physical Review B, Vol. 76, Issue 16
DOI: 10.1103/PhysRevB.76.165202

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

Kohn, W.; Sham, L. J.
Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
DOI: 10.1103/PhysRev.140.A1133

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

Electron concentration and mobility in In2O3
journal, March 1977

de Wit, J. H. W.; van Unen, G.; Lahey, M.
Solid State Communications, Vol. 21, Issue 12
DOI: 10.1016/0038-1098(77)90346-5

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

Preissler, Natalie; Bierwagen, Oliver; Ramu, Ashok T.
Physical Review B, Vol. 88, Issue 8
DOI: 10.1103/PhysRevB.88.085305

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

Beji, Nasreddine; Reghima, Meriem; Souli, Mehdi
Journal of Alloys and Compounds, Vol. 675
DOI: 10.1016/j.jallcom.2016.03.115

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

Bierwagen, Oliver
Semiconductor Science and Technology, Vol. 30, Issue 2
DOI: 10.1088/0268-1242/30/2/024001

Sources of Electrical Conductivity in ${SnO}_{2}$
journal, July 2008

Singh, Abhishek Kumar; Janotti, Anderson; Scheffler, Matthias
Physical Review Letters, Vol. 101, Issue 5
DOI: 10.1103/PhysRevLett.101.055502

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

Reunchan, Pakpoom; Zhou, Xin; Limpijumnong, Sukit
Current Applied Physics, Vol. 11, Issue 3
DOI: 10.1016/j.cap.2011.03.051

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

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

Buckeridge, J.; Catlow, C. R. A.; Farrow, M. R.
Physical Review Materials, Vol. 2, Issue 5
DOI: 10.1103/PhysRevMaterials.2.054604

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
Scientific Reports, Vol. 10, Issue 1
DOI: 10.1038/s41598-020-58835-5

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

Varley, J. B.; Janotti, A.; Franchini, C.
Physical Review B, Vol. 85, Issue 8
DOI: 10.1103/PhysRevB.85.081109

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral ${In}_{2} O_{3}$
journal, May 2009

King, P. D. C.; Veal, T. D.; Fuchs, F.
Physical Review B, Vol. 79, Issue 20
DOI: 10.1103/PhysRevB.79.205211

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

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Chen, Ruyi; Cui, Qirui; Liao, Liyang
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-23414-3

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

Galazka, Zbigniew; Uecker, Reinhard; Fornari, Roberto
Journal of Crystal Growth, Vol. 388
DOI: 10.1016/j.jcrysgro.2013.11.049

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

Yu, Zhi Gen; Sun, Jian; Sullivan, Michael B.
Chemical Physics Letters, Vol. 621
DOI: 10.1016/j.cplett.2015.01.008

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

Ágoston, Péter; Albe, Karsten; Nieminen, Risto M.
Physical Review Letters, Vol. 103, Issue 24
DOI: 10.1103/PhysRevLett.103.245501

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

Weiher, R. L.
Journal of Applied Physics, Vol. 33, Issue 9
DOI: 10.1063/1.1702560

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

Ágoston, Péter; Albe, Karsten
Physical Review B, Vol. 81, Issue 19
DOI: 10.1103/PhysRevB.81.195205

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

Ágoston, Péter; Erhart, Paul; Klein, Andreas
Journal of Physics: Condensed Matter, Vol. 21, Issue 45
DOI: 10.1088/0953-8984/21/45/455801

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

Limpijumnong, Sukit; Reunchan, Pakpoom; Janotti, Anderson
Physical Review B, Vol. 80, Issue 19
DOI: 10.1103/PhysRevB.80.193202

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

Sabino, Fernando P.; Besse, Rafael; Oliveira, Luiz Nunes
Physical Review B, Vol. 92, Issue 20
DOI: 10.1103/PhysRevB.92.205308

Transparent Conducting Oxides
journal, August 2000

Ginley, David S.; Bright, Clark
MRS Bulletin, Vol. 25, Issue 8
DOI: 10.1557/mrs2000.256

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

Walsh, Aron; Scanlon, David O.
Physical Review B, Vol. 88, Issue 16
DOI: 10.1103/PhysRevB.88.161201

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

Meng, Li-jian; dos Santos, M. P.
Applied Surface Science, Vol. 120, Issue 3-4
DOI: 10.1016/S0169-4332(97)00224-9

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

Abstract

Citation Formats

Figures / Tables:

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

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

Hydrogenated cation vacancies in semiconducting oxides journal, August 2011

Plasma-assisted molecular beam epitaxy of Sn-doped In 2 O 3 : Sn incorporation, structural changes, doping limits, and compensation : Plasma-assisted molecular beam epitaxy of Sn-doped In journal, October 2013

Many-electron effects on the dielectric function of cubic In 2 O 3 : Effective electron mass, band nonparabolicity, band gap renormalization, and Burstein-Moss shift journal, January 2016

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

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

Projector augmented-wave method journal, December 1994

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

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

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

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

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

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

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

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

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

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

Electron concentration and mobility in In2O3 journal, January 1977

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

Electrical properties of In2O3 journal, October 1973

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

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

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

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

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

Optical Properties of Indium Oxide journal, January 1966

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

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

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

Transparent conductors—A status review journal, April 1983

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

Native point defects in ZnO journal, October 2007

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

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

Electron concentration and mobility in In2O3 journal, March 1977

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

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

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

Sources of Electrical Conductivity in SnO 2 journal, July 2008

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

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

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

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

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

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

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

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

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

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

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

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

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

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

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

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

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

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

Transparent Conducting Oxides journal, August 2000

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

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

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

Title: Role of point defects in the electrical and optical properties of ${In}_{2} O_{3}$

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

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

Hydrogenated cation vacancies in semiconducting oxides
journal, August 2011

Plasma-assisted molecular beam epitaxy of Sn-doped In ₂ O ₃ : Sn incorporation, structural changes, doping limits, and compensation : Plasma-assisted molecular beam epitaxy of Sn-doped In
journal, October 2013

Many-electron effects on the dielectric function of cubic ${In}_{2} O_{3}$ : Effective electron mass, band nonparabolicity, band gap renormalization, and Burstein-Moss shift
journal, January 2016

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

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

Projector augmented-wave method
journal, December 1994

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

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

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

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

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

Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy
journal, April 2008

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

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

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

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

Electron concentration and mobility in In2O3
journal, January 1977

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

Electrical properties of In2O3
journal, October 1973

Compensating vacancy defects in Sn- and Mg-doped ${In}_{2} O_{3}$
journal, December 2014

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

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

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

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

Optical Properties of Indium Oxide
journal, January 1966

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

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

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

Transparent conductors—A status review
journal, April 1983

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

Native point defects in ZnO
journal, October 2007

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

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

Electron concentration and mobility in In2O3
journal, March 1977

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

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

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

Sources of Electrical Conductivity in ${SnO}_{2}$
journal, July 2008

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

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

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

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

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

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

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

Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral ${In}_{2} O_{3}$
journal, May 2009

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

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

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

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

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

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

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

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

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

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

Transparent Conducting Oxides
journal, August 2000

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

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

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