Electronic structures and optical properties of rutile TiO2 with different point defects from DFT + U calculations |
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| Authors: | H.X. Zhu P.X. Zhou X. Li J.-M. Liu |
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| Affiliation: | 1. Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;2. College of Physical Science and Electronic Techniques, Yancheng Normal University, Yancheng 224002, China |
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| Abstract: | The electronic states and formation energies of four types of lattice point defects in rutile TiO2 are studied using the first-principles calculations. The existence of oxygen vacancy leads to a deep donor defect level in the forbidden band, while the Ti interstitial forms two local states. It is predicted that oxygen vacancy prefers to combine with Ti-interstitial to form VO–Tii dimer by a partial 3d electron transfer from the Tii to its neighboring VO. The charge distribution between a Ti interstitial and its neighboring Ti ions partially shields the Coulomb interactions. Lastly, optical properties of these defective lattices are discussed. |
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| Keywords: | Rutile TiO2 Electronic structure First-principles calculations Optical properties |
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