Defect mechanisms in the In2O3(ZnO)k system (k=3, 5, 7, 9)

E. Mitchell Hopper; Haowei Peng; Steven A. Hawks; Arthur J. Freeman; Thomas O. Mason

doi:10.1063/1.4764924

Defect mechanisms in the In₂O₃(ZnO)_k system (k=3, 5, 7, 9)

E. Mitchell Hopper^*, Haowei Peng, Steven A. Hawks, Arthur J. Freeman, Thomas O. Mason

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

The defect chemistry of several compounds in the In₂O ₃(ZnO)_k series (k=3, 5, 7, and 9) was investigated in bulk specimens by analysis of the dependence of their conductivity on the oxygen partial pressure. The resulting Brouwer slopes were inconsistent with a doubly charged oxygen vacancy defect model, and varied with the phase. The k=3 phase had behavior similar to donor-doped In₂O₃, and the behavior of the other phases resembled that of donor-doped ZnO. The donor in both cases is proposed to be In occupying Zn sites. First principles calculations of the formation energy of intrinsic defects in this system support the proposed models. The present work expands prior theoretical analysis to include acceptor defects, such as cation vacancies (V_Zn, V _In) and oxygen interstitials (O_i).

Original language	English (US)
Article number	093712
Journal	Journal of Applied Physics
Volume	112
Issue number	9
DOIs	https://doi.org/10.1063/1.4764924
State	Published - Nov 1 2012

Funding

This work was supported by the U.S. Department of Energy under Grant no. DE-FG02-08ER46436 and made use of the J. B. Cohen X-ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1121262) at the Materials Research Center of Northwestern University.

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1063/1.4764924

Cite this

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title = "Defect mechanisms in the In2O3(ZnO)k system (k=3, 5, 7, 9)",

abstract = "The defect chemistry of several compounds in the In2O 3(ZnO)k series (k=3, 5, 7, and 9) was investigated in bulk specimens by analysis of the dependence of their conductivity on the oxygen partial pressure. The resulting Brouwer slopes were inconsistent with a doubly charged oxygen vacancy defect model, and varied with the phase. The k=3 phase had behavior similar to donor-doped In2O3, and the behavior of the other phases resembled that of donor-doped ZnO. The donor in both cases is proposed to be In occupying Zn sites. First principles calculations of the formation energy of intrinsic defects in this system support the proposed models. The present work expands prior theoretical analysis to include acceptor defects, such as cation vacancies (VZn, V In) and oxygen interstitials (Oi).",

author = "{Mitchell Hopper}, E. and Haowei Peng and Hawks, {Steven A.} and Freeman, {Arthur J.} and Mason, {Thomas O.}",

note = "Funding Information: This work was supported by the U.S. Department of Energy under Grant no. DE-FG02-08ER46436 and made use of the J. B. Cohen X-ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1121262) at the Materials Research Center of Northwestern University.",

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AU - Mitchell Hopper, E.

AU - Peng, Haowei

AU - Hawks, Steven A.

AU - Freeman, Arthur J.

AU - Mason, Thomas O.

N1 - Funding Information: This work was supported by the U.S. Department of Energy under Grant no. DE-FG02-08ER46436 and made use of the J. B. Cohen X-ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1121262) at the Materials Research Center of Northwestern University.

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N2 - The defect chemistry of several compounds in the In2O 3(ZnO)k series (k=3, 5, 7, and 9) was investigated in bulk specimens by analysis of the dependence of their conductivity on the oxygen partial pressure. The resulting Brouwer slopes were inconsistent with a doubly charged oxygen vacancy defect model, and varied with the phase. The k=3 phase had behavior similar to donor-doped In2O3, and the behavior of the other phases resembled that of donor-doped ZnO. The donor in both cases is proposed to be In occupying Zn sites. First principles calculations of the formation energy of intrinsic defects in this system support the proposed models. The present work expands prior theoretical analysis to include acceptor defects, such as cation vacancies (VZn, V In) and oxygen interstitials (Oi).

AB - The defect chemistry of several compounds in the In2O 3(ZnO)k series (k=3, 5, 7, and 9) was investigated in bulk specimens by analysis of the dependence of their conductivity on the oxygen partial pressure. The resulting Brouwer slopes were inconsistent with a doubly charged oxygen vacancy defect model, and varied with the phase. The k=3 phase had behavior similar to donor-doped In2O3, and the behavior of the other phases resembled that of donor-doped ZnO. The donor in both cases is proposed to be In occupying Zn sites. First principles calculations of the formation energy of intrinsic defects in this system support the proposed models. The present work expands prior theoretical analysis to include acceptor defects, such as cation vacancies (VZn, V In) and oxygen interstitials (Oi).

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