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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
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+.