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Author: search.filters.author.Rujirawat, SarojSubject: search.filters.subject.First-principles calculations

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    X-ray absorption spectroscopy of indium nitride, indium oxide, and their alloys
    (2010-04-16)
    T-Thienprasert, Jiraroj
    ;
    Rujirawat, Saroj
    ;
    Nukeaw, Jiti
    ;
    Limpijumnong, Sukit
    To investigate the local structure of InN, In<inf>2</inf>O<inf>3</inf> and their alloys, synchrotron (In L<inf>3</inf>-edge) X-ray absorption near edge structures (XANES) of indium oxynitride samples with varied O contents are used in conjunction with first-principles calculations. A good agreement between the measured and simulated spectra is obtained. It is found that the spectra are sensitive to the coordination number of the In atoms, i.e., fourfold for InN-like structures and sixfold for In<inf>2</inf>O<inf>3</inf>-like structures. Moreover, the spectra are quite insensitive to the species (N or O) around In. The calculated band structures and density of states are also presented and discussed. © 2010 Elsevier B.V. All rights reserved.
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