DFT study on electronic structure and optical properties of N-doped,S-doped,and N/S co-doped SrTiO3 |
| |
Authors: | Chao Zhang Yongzhong Jia Yan Jing Ying Yao Jun Ma Jinhe Sun |
| |
Institution: | 1. Graduate University of Chinese Academy of Sciences, Beijing 100049, PR China;2. Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008, PR China |
| |
Abstract: | The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO3 have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO3. When N and S atoms were introduced into SrTiO3 lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO3 by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO3. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO3. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results. |
| |
Keywords: | First principles Electronic structure Optical properties N/S co-doping SrTiO3 |
本文献已被 ScienceDirect 等数据库收录! |
|