TiO_(2-x)N_x薄膜的光催化性能及电子结构研究  

Research on Photocatalytic Activity and Electronic Structure of TiO_(2-x)N_x Thin Films

作　　者：郑树凯[1] 吴国浩[1] 

机构地区：[1]河北大学电子信息工程学院计算材料研究中心,河北保定071002

出　　处：《稀有金属与硬质合金》2013年第1期45-49,共5页Rare Metals and Cemented Carbides

基　　金：河北大学自然科学研究计划基金资助项目(2007-110)

摘　　要：在不同的氧气与氮气流量比条件下,利用射频磁控溅射技术在载玻片衬底上成功沉积了TiO2-xNx薄膜。采用亚甲基蓝染料为光降解污染物,考察了薄膜的光催化活性;检测了薄膜的XRD谱和透射光谱;并利用基于密度泛函理论的第一性原理计算了N掺杂锐钛矿相TiO2的能带结构及其在费米能级附近的电子态密度。结果表明,在氧气流量50sccm、氮气流量0.5sccm条件下沉积的TiO2-xNx薄膜的光催化活性最高;与纯TiO2样品相比,N掺杂TiO2样品的晶体结构没有发生改变,吸收边红移;N掺杂使TiO2的禁带宽度减小,电子态密度向低能量方向移动,从而使其光响应范围扩展,光催化活性增强。TiO2-Nx thin films were successfully deposited onto microscope glass slides by RF sputtering technology with different flow ratio of oxygen to nitrogen. Photocatalytic activity of the obtained thin films was evaluated by photodegradation tests of methylene blue. XRD patterns and transmission spectra of the films were determined. The energy band structure and density of electronic states （DOS） near Fermi level of N-doped anatase TiO2 were calculated using the first principle based on density functional theory （DFT）. The results indicate that the TiO2-xNx thin film prepared with 50 sccm O2 flow rate and 0.5 sccm N2 flow rate has the highest photocatalytic activity. Compared with pure TiO2, N-doped TiO2 has no change in crystal structure, but its absorption edge shows red shift. N doping makes the band gap of TiO2 decreased and DOS movement towards the low-energy side, resulting in light response region extended and photocatalytic activity enhanced.

关 键 词：TiO2-xNx薄膜 光催化活性 能带结构 电子态密度 第一性原理 

分 类 号：TG146.4[一般工业技术—材料科学与工程]