Fe3＋掺杂NaTaO3纳米粒子的制备及光吸收机理.pdfVIP

学兔兔 化 工 进 展 2012年第31卷第6期 CHEMICAL INDUSTRY AND ENGINEER／NG PROGRESS ·1293· Fe3+掺杂NaTaO3纳米粒子的制备及光吸收机理 于 水，刘玉璐，刘晓庆，王晓晶 (内蒙古大学化学化工学院，内蒙古 呼和浩特 010021) 摘 要：采用水热法合成了一系列铁离子掺杂NaTaO3纳米粒子，研究了铁离子掺杂对宽禁带钽酸钠半导体光吸 收性能的影响。XRD结果表明铁离子掺杂导致NaTaO3晶胞体积膨胀；紫外可见漫反射光谱表明铁离子掺杂引起 钽酸钠吸收带边红移，并且随着铁离子掺杂浓度的增加，红移增大；密度泛函计算结果揭示，铁离子取代钽离子 进入NaTaO 晶格会形成一个杂质能级，这个杂质能级主要由铁离子的3d轨道形成，是导致NaTaO3光吸收带边 红移的原因。 关键词：NaTaO 纳米粒子；铁离子掺杂；密度泛函；光吸收；能带结构 中图分类号：0 643．31 文献标志码：A 文章编号：1000—6613(2012)06—1293—05 Preparation and light absorption mechanism of iron doped NaTaO3 nanoparticles YUShui， 【， ，LIUXiaoqing，WANGXiaojing (SchoolofChemistry andChemicalEngineering，InnerMongoliaUniversity，Hohhot010021，InnerMongolia，China) Abstract：Pure and Fe．doped NaTaO nanoparticles were synthesized by hydrothermal method．XRD patterns indicated that both pure as well as iron doped NaTaO3 were pure orthorhombic phase of tantalite． vis diffuse reflectance spectra clearly displayed the red．shift in the series of iron doped NaTaO3 catalysts，indicating a decrease in the band gap of NaTaO3 caused by the substitution of Fe ions at Ta”site，and the red—shift increased with the increase of iron doping concentration in NaTaO ． The light absorption mechanism was discussed by density functional theory．Fe”ions substitution of 11a”ions resulted in an intermediate band(IB)below the bottom of the conduction band(CB)，which was mainly attributed to the state of Fe 3d． Key words：NaTaO3 nanoparticles；iron doping；density functional theory；visible light absorption； energy band struct