Electronic structures and optical properties of rutile TiO2 with different point defects from DFT + U calculations |
| |
| Authors: | HX Zhu PX Zhou X Li J-M Liu |
| |
| Institution: | 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 |
| |
| 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. |
| |
| Keywords: | Rutile TiO2 Electronic structure First-principles calculations Optical properties |
| 本文献已被 ScienceDirect 等数据库收录！ |
