First-principles study of bipolar dopability in the CuInO2 transparent semiconductor

Abstract

In this study, we explored the fundamental problem of defect formation in CuInO2 through first-principles DFT calculations. All kinds of point defects were first examined in their neutral states, and then several defects with relatively low formation energy at neutral state were studied in all possible charge states. As a first systematic point defect study on CuInO 2, our work found that the p-type intrinsic point defects are more abundant and the defect levels are shallower than the n-type ones. There is hence asymmetry of p- vs n-type in terms of intrinsic doping. Our study not only enhanced the understanding of the fundamental electronic structures of CuInO2 but also provided practical guidance to the development of CuInO2-based devices. © 2005 American Chemical Society.