Abstract: Pure and Fe-doped NaTaO3 nanoparticles were synthesized by hydrothermal method. XRD patterns indicated that both pure as well as iron doped NaTaO3 were pure orthorhombic phase of tantalite. UV-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 Fe3+ ions at Ta5+ site, and the red-shift increased with the increase of iron doping concentration in NaTaO3. The light absorption mechanism was discussed by density functional theory. Fe3+ ions substitution of Ta5+ 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 structure

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NaTaO3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: NaTaO3纳米粒子, 铁离子掺杂, 密度泛函, 光吸收, 能带结构