Abstract
In2O3 doped with rare-earth element yttrium shows improved optoelectronic efficiency. Here the structural properties and electronic structures of Y-doped In2O3 are investigated by using a first-principles approximation. For In1.9375 Y0.0625 O3, the d site is the more stable site. The Yi3+ interstitial has a low formation energy and is a possible interstitial defect, which would lead to shallow and abundant donors without sacrificing optical transparency. Since defects are universally distributed in In2 O3 or doped In2 O3, complex defect configurations are also calculated.
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