Chinese Journal of Lasers, Volume. 41, Issue s1, 106003(2014)
Electronic and Optical Properties of Rutile TiO2 Co-Doped with Nitrogen and Platinum Group Metals (Ru,Rh,Pd)
The change is optical properties and the extention of the application in the field of photocatalysis and photoelectric conversion of the metal and nonmetal-co-doped TiO2 are heatedly studied in recent years. The properties of band structure, density of states, optical properties and defect formation energy of rutile TiO2 super-cell with metallic and nonmetallic impurity co-doped with N-Ru, N-Rh and N-Pd are calculated by plane wave pseudopotential method based on the density functional theory. The results show that rutile TiO2 co-doped with N, N-Ru, N-Rh and N-Pd improve the visible light absorption and utilization efficiency. The defect formation energies decrease in the order of N-Pd, N-Rh and N-Ru, which shows that N-Ru is the most easily doped into TiO2 lattice in co-doped condition. TiO2 co-doped with N-Rh greatly improves absorptivity and reflectivity and achieves the best effect in the range of visible light wavelength.
Get Citation
Copy Citation Text
Zhu Hongqiang, Feng Qing, Yue Yuanxia. Electronic and Optical Properties of Rutile TiO2 Co-Doped with Nitrogen and Platinum Group Metals (Ru,Rh,Pd)[J]. Chinese Journal of Lasers, 2014, 41(s1): 106003
Category: materials and thin films
Received: Oct. 8, 2013
Accepted: --
Published Online: Jul. 3, 2014
The Author Email: Hongqiang Zhu (556181zhu@sina.com)