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Co-C共掺金红石相TiO2光学性质的第一性原理研究
作者: 鑫1 冯宥霖2  泉1 
单位:(1. 贵州大学大数据与信息工程学院 贵阳 550025 2. 贵州大学建筑与城市规划学院 贵阳 550025) 
关键词:光学性质 第一性原理 金红石相二氧化钛 电子结构 共掺杂 
分类号:O436
出版年,卷(期):页码:2018,46(7):0-0
DOI:
摘要:

基于密度泛函理论第一性原理研究了C、Co单掺杂以及Co/C共掺杂金红石相TiO2的电子结构和光学性质,并探究了Co/C共掺杂时C原子替换不同位置O的两种原子位形(C-1和C-2)对TiO2结构和性能的影响。结果表明:单掺Co和单掺C均会改变金红矿相TiO2的能带结构和电子态密度;掺杂Co能有效减小TiO2的禁带宽度。Co/C共掺杂的2种位形(Co/C-1、Co/C-2)的光谱吸收均优于Co、C单掺杂;当掺杂Co与C的位置互为次近邻关系(即位形Co/C-2)时,得到的带隙最小,其带隙宽度为1.740 eV。Co/C-2共掺杂带隙中存在4条杂质能级,其中2条来自于Co-3d态,另外2条来自于C-2p态;共掺后其带隙减小是C-2p态形成的杂质能级向价带移动的结果。Co/C-2共掺杂体系具有红移范围最广、吸收强度最大的光谱响应,增强了金红石相TiO2的光吸收性能。

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参考文献:
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