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

Journal Article · Sun Feb 01 00:00:00 EST 2015 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2015.01.008· OSTI ID:1356253

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

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

OSTI ID:: 1356253

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Vol. 621 Journal Issue: C; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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Cited by: 4 works

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References (36)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Surface Electron Accumulation and the Charge Neutrality Level in ${In}_{2} O_{3}$ King, P. D. C.; Veal, T. D.; Payne, D. J. Physical Review Letters, Vol. 101, Issue 11 https://doi.org/10.1103/PhysRevLett.101.116808	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 Wu, Jian-Chun; Zheng, Jianwei; Wu, Ping The Journal of Physical Chemistry C, Vol. 115, Issue 13 https://doi.org/10.1021/jp109567c	journal	March 2011
Conductivity mechanism of nanosized silver layer embedded in indium zinc oxide Sun, Jian; Lai, Weng Soon; Gong, Hao Journal of Applied Physics, Vol. 111, Issue 8 https://doi.org/10.1063/1.4704686	journal	April 2012
High mobility undoped amorphous indium zinc oxide transparent thin films Kumar, Bhupendra; Gong, Hao; Akkipeddi, Ramam Journal of Applied Physics, Vol. 98, Issue 7 https://doi.org/10.1063/1.2060957	journal	October 2005
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
Thin-Film Transistor Fabricated in Single-Crystalline Transparent Oxide Semiconductor Nomura, K. Science, Vol. 300, Issue 5623 https://doi.org/10.1126/science.1083212	journal	May 2003
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Abrupt resistivity decrease and other unexpected phenomena in a doped amorphous ternary metal oxide Sun, Jian; Gong, Hao Applied Physics Letters, Vol. 97, Issue 9 https://doi.org/10.1063/1.3485670	journal	August 2010
Vacancy defects in indium oxide: An ab-initio study Reunchan, Pakpoom; Zhou, Xin; Limpijumnong, Sukit Current Applied Physics, Vol. 11, Issue 3 https://doi.org/10.1016/j.cap.2011.03.051	journal	May 2011
The growth of ZnO on buffer layers and the valence band offset determined by X-ray photoemission spectroscopy Song, H. P.; Zheng, G. L.; Yang, A. L. Solid State Communications, Vol. 150, Issue 41-42 https://doi.org/10.1016/j.ssc.2010.08.022	journal	November 2010
Highly flexible indium zinc oxide electrode grown on PET substrate by cost efficient roll-to-roll sputtering process Park, Yong-Seok; Kim, Han-Ki; Jeong, Soon-Wook Thin Solid Films, Vol. 518, Issue 11 https://doi.org/10.1016/j.tsf.2009.09.197	journal	March 2010
Interfacial Electronic Structures of Amorphous Al₂O₃/ZnO Correlated with Electrical Properties of Al/Al₂O₃/ZnO Metal-Oxide-Semiconductor Structures Liu, J. W.; Kobayashi, A.; Ueno, K. e-Journal of Surface Science and Nanotechnology, Vol. 10, Issue 0 https://doi.org/10.1380/ejssnt.2012.165	journal	January 2012
Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.167402	journal	April 2008
General mobility and carrier concentration relationship in transparent amorphous indium zinc oxide films Leenheer, Andrew J.; Perkins, John D.; van Hest, Maikel F. A. M. Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115215	journal	March 2008
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
A study of amorphous and crystalline phases in In2O3–10 wt.% ZnO thin films deposited by DC magnetron sputtering Yaglioglu, Burag; Huang, Yen-Jung; Yeom, Hyo-Young Thin Solid Films, Vol. 496, Issue 1 https://doi.org/10.1016/j.tsf.2005.08.255	journal	February 2006
Nanobelts of Semiconducting Oxides Pan, Z. W. Science, Vol. 291, Issue 5510, p. 1947-1949 https://doi.org/10.1126/science.1058120	journal	March 2001
Repeated temperature modulation epitaxy for p-type doping and light-emitting diode based on ZnO Tsukazaki, Atsushi; Ohtomo, Akira; Onuma, Takeyoshi Nature Materials, Vol. 4, Issue 1 https://doi.org/10.1038/nmat1284	journal	December 2004
Improved mobility and conductivity of an Al ₂ O ₃ incorporated indium zinc oxide system Sun, Jian; Huang, Yanhua; Gong, Hao Journal of Applied Physics, Vol. 110, Issue 2 https://doi.org/10.1063/1.3605547	journal	July 2011
Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral ${In}_{2} O_{3}$ King, P. D. C.; Veal, T. D.; Fuchs, F. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205211	journal	May 2009
Oxygen vacancy in Al2O3: Photoluminescence study and first-principle simulation Pustovarov, V. A.; Perevalov, T. V.; Gritsenko, V. A. Thin Solid Films, Vol. 519, Issue 19 https://doi.org/10.1016/j.tsf.2011.04.014	journal	July 2011
Indium-oxide polymorphs from first principles: Quasiparticle electronic states Fuchs, F.; Bechstedt, F. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevB.77.155107	journal	April 2008
Photosensitivity of the EPR spectrum of the F+ center in ZnO Soriano, V.; Galland, D. physica status solidi (b), Vol. 77, Issue 2 https://doi.org/10.1002/pssb.2220770239	journal	October 1976
Intrinsic $n$ -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of ${In}_{2} O_{3}$ , ${SnO}_{2}$ , and ZnO Ágoston, Péter; Albe, Karsten; Nieminen, Risto M. Physical Review Letters, Vol. 103, Issue 24 https://doi.org/10.1103/PhysRevLett.103.245501	journal	December 2009
Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides Lany, Stephan; Zunger, Alex Physical Review Letters, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevLett.98.045501	journal	January 2007
Hydrogen doping in indium oxide: An ab initio study Limpijumnong, Sukit; Reunchan, Pakpoom; Janotti, Anderson Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.193202	journal	November 2009
Band structure of functional oxides by screened exchange and the weighted density approximation Robertson, J.; Xiong, K.; Clark, S. J. physica status solidi (b), Vol. 243, Issue 9 https://doi.org/10.1002/pssb.200666802	journal	July 2006
Polymorphism of indium oxide: Materials physics of orthorhombic In $_{2}$ O $_{3}$ Walsh, Aron; Scanlon, David O. Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.161201	journal	October 2013
High-performance phosphorescent organic light-emitting diodes prepared using an amorphous indium zinc oxide anode film grown by box cathode sputtering Kim, Han-Ki Surface and Coatings Technology, Vol. 203, Issue 5-7 https://doi.org/10.1016/j.surfcoat.2008.06.137	journal	December 2008
Single-Crystalline In2O3 Nanotubes Filled with In Li, Y.; Bando, Y.; Golberg, D. Advanced Materials, Vol. 15, Issue 78 https://doi.org/10.1002/adma.200304539	journal	April 2003
The Remarkable Thermal Stability of Amorphous In-Zn-O Transparent Conductors Taylor, Matthew P.; Readey, Dennis W.; van Hest, Maikel F. A. M. Advanced Functional Materials, Vol. 18, Issue 20 https://doi.org/10.1002/adfm.200700604	journal	October 2008
Correlation between native defects and dopants in colloidal lanthanide-doped Ga ₂ O ₃ nanocrystals: a path to enhance functionality and control optical properties Wang, Ting; Layek, Arunasish; Hosein, Ian D. J. Mater. Chem. C, Vol. 2, Issue 17 https://doi.org/10.1039/C3TC31823K	journal	January 2014

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