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物理学报. 2007, 56(8): 4896-4900.
doi: 10.7498/aps.56.4896.
V+注入锐钛矿TiO2第一性原理研究
- 收稿日期: 2006-12-14
- 修回日期: 2007-01-31
- 刊出日期: 2007-04-05
摘要: 用金属离子注入方法在锐钛矿TiO2薄膜中掺杂了V+，采用全势线性缀加平面波方法计算了锐钛矿TiO2及V+掺杂TiO2超原胞的电子结构，通过紫外-可见吸收光谱测试方法检测了注入不同剂量的V+对TiO2薄膜吸收光谱的影响.理论计算和实验结果表明，锐钛矿TiO2薄注入V+后，带隙宽度变小，吸收光谱发生红移，并且TiO
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关键词:
- V+注入 /
- TiO2 /
- 全势线性缀加平面波方法 /
- 能带结构
English Abstract
First principles calculations on anatase implanted by V+
- Received Date:
14 December 2006
- Accepted Date:
31 January 2007
- Published Online:
05 April 2007
Abstract: V+ were implanted into anantase films by metal ion implantation. The electronic band structures of TiO2 films doped with V+ were calculated using a self-consistent full-potential linearized augmented plane-wave method within the first principles formalism. Influence of implantation on TiO2 films were examined by ultraviolet-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V+ plays a significant role in red shift of ultraviolet-visible absorbance spectrum. It was also found that the optical band gap of TiO2 films decreases, with increasing amount of V+.
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