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N,Co共掺杂锐钛矿相YiO2光催化剂的第一性原理研究
引用本文:张学军,张光富,金辉霞,朱良迪,柳清菊.N,Co共掺杂锐钛矿相YiO2光催化剂的第一性原理研究[J].物理学报,2013,62(1):17102-017102.
作者姓名:张学军  张光富  金辉霞  朱良迪  柳清菊
作者单位:1. 湖南城市学院通信与电子工程学院,益阳,413000
2. 云南大学云南省高校纳米材料与技术重点实验室,昆明,650091
基金项目:国家自然科学基金(批准号: 50862009, 51062017)和湖南省科技计划项目(批准号: 2011FJ3174)资助的课题.
摘    要:采用第一性原理平面波超软赝势方法研究了N,Co共掺杂锐钛矿相TiO2的微观结构和光学性质.结果表明:N,Co共掺杂后TiO2晶格中产生的偶极矩使光生电子-空穴对更有效地分离;在TiO2导带和价带之间形成了新的杂质能级,一方面使吸收带边红移到可见光区,光吸收性能明显增强,另一方面有利于光生电子-空穴对的分离,提高TiO2的光量子效率;与纯TiO2相比,N,Co共掺杂锐钛矿相TiO2带边的氧化还原势只有微小的变化,共掺杂后TiO2的强氧化还原能力得以保持.

关 键 词:锐钛矿相TiO2  第一性原理  N  Co共掺杂  微观机理
收稿时间:2012-04-20

First-principles study on anatase TiO2 photocatalyst codoped with nitrogen and cobalt
Zhang Xue-Jun,Zhang Guang-Fu,Jin Hui-Xia,Zhu Liang-Di,Liu Qing-Ju.First-principles study on anatase TiO2 photocatalyst codoped with nitrogen and cobalt[J].Acta Physica Sinica,2013,62(1):17102-017102.
Authors:Zhang Xue-Jun  Zhang Guang-Fu  Jin Hui-Xia  Zhu Liang-Di  Liu Qing-Ju
Institution:1. School of Communication and Electronic Engineering, Hunan City University, Yiyang 413000, China; 2. Key Laboratory of Nanomaterials and Nanotechnology of Yunnan Province, Yunnan University, Kunming 650091, China
Abstract:The microstructures and optical properties of N and Co-codoped anatase TiO2 are investigated by using the plane-wave ultrasoft pesudopotential method of first-principles. The calculated results show that the octahedral dipole moment of anatase TiO2 increases after N and Co codoping, which is favorable for effective separation of photogenerated electron-hole pairs. Some new impurity energy levels of codoped TiO2 appear between the conduction band and the valence band, which results in the red shift of the absorption wavelength toward visible-light region and an apparent increase in performance of light absorption. These impurity energy levels can promote the effective separation of photogenerated electron-hole pairs, which facilitates the improvement of the photocatalytic efficiency of codoped TiO2. The band edge redox potential of codoped TiO2 is only slightly changed compared with that of pure TiO2, which means that the strong redox capacity of codoping photocatalyst is still excellent.
Keywords:anatase TiO2  first-principles  nitrogen and cobalt codoping  micromechanism
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