Comparative Studies of Rare-Earth Element Y-Doped In₂O₃ by First-Principles Calculations

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 In_1.9375Y_0.0625O₃, the d site is the more stable site. The Y_i³⁺ 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 In₂O₃ or doped In₂O₃, complex defect configurations are also calculated.