Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles study
Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles study
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Ti掺杂对具有不同氧空位的还原SnO2(110)表面的影响：第一原理研究
DOI：
10.1007/s00214-012-1231-x
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发表时间：
2012-05
影响因子：
1.7
通讯作者：
Chen W. K.
中科院分区：
文献类型：
--
作者：
Jin H.;Lin W.;Zhang. Y;Zhu J.;Li Y.;Zhang Y. F.;Ding K. N.;Huang X.;Chen W. K.
采用第一性原理密度泛函理论（DFT）结合平板模型研究了一系列Ti掺杂的SnO2（110）表面的氧空位.研究了SnO_2（110）表面的三种缺陷，包括桥氧（O_2）空位、面内氧（O_2）空位以及O和O_2空位共存。结果表明，对于具有O带O i空位的表面，Ti掺杂更倾向于选择位于顶层的五配位Sn位，而当O带O i空位同时存在时，亚层Sn原子的置换成为能量最有利的结构.通过对最稳定构型能带结构的分析，发现Ti的存在导致了带隙态的变化，且对三种缺陷SnO2（110）表面的带隙态变化不同。对于具有空位的表面，缺陷态的组分被修饰，相应表面的反应活性被增强。因此，在SnO2中引入Ti掺杂可以改善其传感性能。而对于O带O i空位共存的第三类还原表面，亚层掺杂对缺陷态的影响很小，只有在这种情况下，Ti掺杂态才部分出现在SnO 2（110）表面的带隙中。
A series of Ti-doped SnO2(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO2(110) surfaces are considered, including the formations of bridging oxygen (Ob) vacancy, in-plane oxygen (Oi) vacancy, and the coexistence of Oband Oivacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with Obor Oivacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the Oband Oivacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO2(110) surfaces. For the surface with Obor Oivacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO2may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of Oband Oivacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO2(110) surface.
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影响因子：
3.3
作者：
‡. A. Dan C. Sorescu;J. Yates
通讯作者：
‡. A. Dan C. Sorescu;J. Yates
影响因子：
1.9
作者：
J. Oviedo;M. Gillan
通讯作者：
J. Oviedo;M. Gillan
影响因子：
--
作者：
David E. Williams;P. Moseley
通讯作者：
David E. Williams;P. Moseley
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.7
作者：
Mäki-Jaskari, MA;Rantala, TT
通讯作者：
Rantala, TT