Donor-donor binding in In2O3: Engineering shallow donor levels

Using first-principles band structure methods, we investigate the interactions between different donors in In2O3. Through the formation energy and transition energy level calculations, we find that an oxygen-vacancy creates a deep donor level, while an indium-interstitial or a tin-dopant induces a shallow donor level. The coupling between these donor levels gives rise to even shallower donor levels and leads to a significant reduction in their formation energies. Based on the analysis of the PBE0-corrected band structure and the molecular-orbital bonding diagram, we demonstrate these effects of donor-donor binding. In addition, total energy calculations show that these defect pairs tend to be more stable with respect to the isolated defects due to their negative binding energies. Thus, we may design shallow donor levels to enhance the electrical conductivity via the donor donor binding.

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Made available in DSpace on 2010-05-24T07:16:18Z (GMT). No. of bitstreams: 1 Donor-donor binding in In2O3 Engineering shallow donor levels.pdf: 350529 bytes, checksum: 79b03a138399b28b6902c90119e01fe7 (MD5) Previous issue date: 2010

National Natural Science Foundation of China 60871065 90606001 China Postdoctoral Science Foundation

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National Natural Science Foundation of China 60871065 90606001 China Postdoctoral Science Foundation