本文通过溶胶凝胶法在室温下制备Fe3+掺杂TiO2,并通过X射线衍射仪,紫外-可见分光光度计等表征手段研究不同Fe3掺杂浓度和不同退火温度对TiO2晶体结构和光学性质的影响,并在密度泛函理论的第一性原理平面波超软赝势基础上采用VASP软件包对Fe3+掺杂TiO2进行能带结构、态密度的计算.XRD实验结果表明:采用溶胶-凝胶法制备的TiO2结晶度高,400℃煅烧下TiO2主要为锐钛矿型晶体,500℃煅烧下出现微弱的金红石相,并在700℃完全转变为金红石相,掺杂浓度对晶型转化有一定的抑制作用.UV-Vis光谱测试表明:Fe3+掺杂使TiO2吸收边红移,提高了光吸收效率.计算结果表明:Fe3+掺杂在TiO2禁带中间产生了杂质能级,杂质能级主要由Fe3+的3d轨道电子形成,引进的杂质能级减少了电子跃迁所需能量,使吸收边红移.
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