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 approximatio...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 Y0.062503, the d site is the more stable site. The Y^3＋ 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.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 50871046 and 11247271, the National Basic Research Program of China under Grant No 2010CB631001, the Programs of Education Bureau of Heilongjiang Province under Grant No 12531210, and the Program for Changjiang Scholars and Innovative Research Team in University.
文摘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 Y0.062503, the d site is the more stable site. The Y^3＋ 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.
