First-principles study of native defects in rutile TiO2 |
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Authors: | Haowei Peng |
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Institution: | State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, PO Box 912, Beijing 100083, People's Republic of China |
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Abstract: | Native point defects in the rutile TiO2 are studied via first-principles pseudopotential calculations. Except for the two antisite defects, all the native point defects have low formation energies. Under the Ti-rich growth condition, high concentrations of titanium interstitials and oxygen vacancies would form spontaneously in p-type samples; whereas high concentrations of titanium vacancies would form spontaneously in n-type samples regardless of the oxygen partial pressure. |
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Keywords: | Defects Rutile TiO2 First-principles |
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