化工进展
化工進展
화공진전
CHEMICAL INDUSTRY AND ENGINEERING PROGRESS
2012年
6期
1293-1297
,共5页
于水%刘玉璐%刘晓庆%王晓晶
于水%劉玉璐%劉曉慶%王曉晶
우수%류옥로%류효경%왕효정
NaTaO3纳米粒子%铁离子掺杂%密度泛函%光吸收%能带结构
NaTaO3納米粒子%鐵離子摻雜%密度汎函%光吸收%能帶結構
NaTaO3납미입자%철리자참잡%밀도범함%광흡수%능대결구
NaTaO3 nanoparticles%iron doping%density functional theory%visible light absorption%energy band structure
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。
採用水熱法閤成瞭一繫列鐵離子摻雜NaTaO3納米粒子,研究瞭鐵離子摻雜對寬禁帶鐽痠鈉半導體光吸收性能的影響。XRD結果錶明鐵離子摻雜導緻NaTaO3晶胞體積膨脹;紫外可見漫反射光譜錶明鐵離子摻雜引起鐽痠鈉吸收帶邊紅移,併且隨著鐵離子摻雜濃度的增加,紅移增大;密度汎函計算結果揭示,鐵離子取代鐽離子進入NaTaO3晶格會形成一箇雜質能級,這箇雜質能級主要由鐵離子的3d軌道形成,是導緻NaTaO3光吸收帶邊紅移的原因。
채용수열법합성료일계렬철리자참잡NaTaO3납미입자,연구료철리자참잡대관금대단산납반도체광흡수성능적영향。XRD결과표명철리자참잡도치NaTaO3정포체적팽창;자외가견만반사광보표명철리자참잡인기단산납흡수대변홍이,병차수착철리자참잡농도적증가,홍이증대;밀도범함계산결과게시,철리자취대단리자진입NaTaO3정격회형성일개잡질능급,저개잡질능급주요유철리자적3d궤도형성,시도치NaTaO3광흡수대변홍이적원인。
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.
