Reducible and non-reducible defect clusters in tin-doped indium oxide

    Authors

    T. M. Inerbaev; R. Sahara; H. Mizuseki; Y. Kawazoe;T. Nakamura

    Comments

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    Abbreviated Journal Title

    Solid State Commun.

    Keywords

    Semiconductors; Point defects; TRANSPARENT CONDUCTING OXIDES; AUGMENTED-WAVE METHOD; ELECTRICAL-PROPERTIES; INTERSTITIAL OXYGEN; POINT-DEFECTS; IN2O3; SURFACES; ITO; CHEMISTRY; Physics, Condensed Matter

    Abstract

    Density functional theory calculations are used to estimate the energy of interstitial oxygen (O(i)) released from tin-doped indium oxide (ITO). The currently accepted explanation of defect clusters' irreducibility is based on different arrangements of doping atoms around O(i). in the present contribution we demonstrate that this concept has only a limited domain of applicability and explains the relative stability of different defect clusters with the same and fixed Sn:O(i) ratio. To describe practically the important case of ITO treatment under strong reduction conditions another limiting case of varying Sn:O(i) ratio is considered. It is found that in this particular case local coordination of doping atoms around O(i) plays only a minor role. The relative stability of the oxidized defect clusters has caused a noticeable change in the electronic part of the defect formation energy, i.e. the chemical potential of the conduction electrons determines the equilibrium concentration of the interstitial oxygen atoms. (C) 2009 Elsevier Ltd. All rights reserved.

    Journal Title

    Solid State Communications

    Volume

    150

    Issue/Number

    1-2

    Publication Date

    1-1-2010

    Document Type

    Article

    Language

    English

    First Page

    18

    Last Page

    21

    WOS Identifier

    WOS:000272602700005

    ISSN

    0038-1098

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