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

Yu, Zhi Gen; Sun, Jian; Sullivan, Michael B.; Zhang, Yong-Wei; Gong, Hao; Singh, David J.

doi:10.1016/j.cplett.2015.01.008

Title: Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study

Authors:: Yu, Zhi Gen; Sun, Jian; Sullivan, Michael B.; Zhang, Yong-Wei; Gong, Hao; Singh, David J.

Publication Date:: Sun Feb 01 00:00:00 EST 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1356253

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Name: Chemical Physics Letters Journal Volume: 621 Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Yu, Zhi Gen, Sun, Jian, Sullivan, Michael B., Zhang, Yong-Wei, Gong, Hao, and Singh, David J. Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study.  Netherlands: N. p., 2015. 
Web.  doi:10.1016/j.cplett.2015.01.008.

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                    Yu, Zhi Gen, Sun, Jian, Sullivan, Michael B., Zhang, Yong-Wei, Gong, Hao, & Singh, David J. Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study.  Netherlands.  https://doi.org/10.1016/j.cplett.2015.01.008

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                    Yu, Zhi Gen, Sun, Jian, Sullivan, Michael B., Zhang, Yong-Wei, Gong, Hao, and Singh, David J. Sun .  
"Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study".  Netherlands.  https://doi.org/10.1016/j.cplett.2015.01.008.

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@article{osti_1356253,

  title        = {Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study},

  author       = {Yu, Zhi Gen and Sun, Jian and Sullivan, Michael B. and Zhang, Yong-Wei and Gong, Hao and Singh, David J.},

  abstractNote = {},

  doi          = {10.1016/j.cplett.2015.01.008},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 621,

  place        = {Netherlands},

  year         = {Sun Feb 01 00:00:00 EST 2015},

  month        = {Sun Feb 01 00:00:00 EST 2015}

}

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Title: Dopant chemical potential modulation on oxygen vacancies formation in In2O3: A comparative density functional study

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Surface Electron Accumulation and the Charge Neutrality Level in In 2 O 3 journal, September 2008

Study of Native Defects and Transition-Metal (Mn, Fe, Co, and Ni) Doping in a Zinc-Blende CdS Photocatalyst by DFT and Hybrid DFT Calculations journal, March 2011

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

Thin-Film Transistor Fabricated in Single-Crystalline Transparent Oxide Semiconductor journal, May 2003

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

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Abrupt resistivity decrease and other unexpected phenomena in a doped amorphous ternary metal oxide journal, August 2010

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

The growth of ZnO on buffer layers and the valence band offset determined by X-ray photoemission spectroscopy journal, November 2010

Highly flexible indium zinc oxide electrode grown on PET substrate by cost efficient roll-to-roll sputtering process journal, March 2010

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

General mobility and carrier concentration relationship in transparent amorphous indium zinc oxide films 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

A study of amorphous and crystalline phases in In2O3–10 wt.% ZnO thin films deposited by DC magnetron sputtering journal, February 2006

Nanobelts of Semiconducting Oxides journal, March 2001

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

Oxygen vacancy in Al2O3: Photoluminescence study and first-principle simulation journal, July 2011

Indium-oxide polymorphs from first principles: Quasiparticle electronic states journal, April 2008

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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

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

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

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

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Generalized Gradient Approximation Made Simple
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Study of Native Defects and Transition-Metal (Mn, Fe, Co, and Ni) Doping in a Zinc-Blende CdS Photocatalyst by DFT and Hybrid DFT Calculations
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Conductivity mechanism of nanosized silver layer embedded in indium zinc oxide
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Thin-Film Transistor Fabricated in Single-Crystalline Transparent Oxide Semiconductor
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Vacancy defects in indium oxide: An ab-initio study
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Interfacial Electronic Structures of Amorphous Al₂O₃/ZnO Correlated with Electrical Properties of Al/Al₂O₃/ZnO Metal-Oxide-Semiconductor Structures
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Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy
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General mobility and carrier concentration relationship in transparent amorphous indium zinc oxide films
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Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
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From ultrasoft pseudopotentials to the projector augmented-wave method
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A study of amorphous and crystalline phases in In2O3–10 wt.% ZnO thin films deposited by DC magnetron sputtering
journal, February 2006

Nanobelts of Semiconducting Oxides
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Repeated temperature modulation epitaxy for p-type doping and light-emitting diode based on ZnO
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Improved mobility and conductivity of an Al ₂ O ₃ incorporated indium zinc oxide system
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Indium-oxide polymorphs from first principles: Quasiparticle electronic states
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journal, January 2007

Hydrogen doping in indium oxide: An ab initio study
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Polymorphism of indium oxide: Materials physics of orthorhombic In $_{2}$ O $_{3}$
journal, October 2013

High-performance phosphorescent organic light-emitting diodes prepared using an amorphous indium zinc oxide anode film grown by box cathode sputtering
journal, December 2008

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journal, October 2008

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journal, January 2014