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Defect energy formation, lattice distortions and electronic structure ofcubic In2O3 with Sn, Ga and O impurities were theoretically investigated usingdensity functional theory. Different types of point defects, consisting of 1 to4 atoms of Sn, Ga and O in both substitutional and interstitial (structuralvacancy) positions, were examined. It was demonstrated, that formation ofsubstitutional Ga and Sn defects are spontaneous, while formation ofinterstitial defects requires an activation energy. The donor-like behavior ofinterstitial Ga defects with splitting of conduction band into two subbandswith light and heavy electrons, respectively, was revealed. Contrarily,interstitial O defects demonstrate acceptor-like behavior with the formation ofacceptor levels or subbands inside the band gap. The obtained results areimportant for an accurate description of transport phenomena in In2O3 withsubstitutional and interstitial defects.

Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3