| Ru掺杂SnO2半导体固溶体的电子结构研究 |
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| 引用本文： | 解学佳,钟丽萍,梁镇海,樊彩梅,韩培德.Ru掺杂SnO2半导体固溶体的电子结构研究[J].无机化学学报,2013,29(12):2514-2520. |
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| 作者姓名： | 解学佳 钟丽萍 梁镇海 樊彩梅 韩培德 |
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| 作者单位： | 太原理工大学化学化工学院, 太原 030024;太原理工大学化学化工学院, 太原 030024;太原理工大学化学化工学院, 太原 030024;太原理工大学化学化工学院, 太原 030024;太原理工大学材料科学与工程学院, 太原 030024 |
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| 基金项目： | 国家自然科学基金（No.20771080，21176168）；国家自然科学基金委员会和神华集团有限责任公司联合资助项目（No.U1261103）；山西省国际科技合作项目（No.2012081016）资助项目。 |
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| 摘 要： | 运用基于密度泛函理论的第一性原理方法，建立了SnO2以及不同比例Ru掺杂的SnO2超胞模型，在对其进行几何优化后计算了Sn1-xRuxO2(x=0，1/16，1/12，1/8，1/6，1/4，1/2)半导体的电子结构，并讨论了其晶格参数、电荷密度、能带结构和态密度(包括分态密度)等性质。结果表明，掺杂后，晶格参数随掺杂量的增加线性减小，与实验值的偏差在4%以内；掺杂后，在费米能级处可以提供更多的填充电子，使得电子跃迁至导带更容易，固溶体的导电性增强。为Sn1-xRuxO2固溶体电极材料的发展和应用提供了理论基础。
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| 关 键 词： | Ru掺杂SnO2 第一性原理 半导体固溶体 电子结构 |
| 收稿时间： | 2013/1/16 0:00:00 |
| 修稿时间： | 2013/5/21 0:00:00 |
Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions |
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| XIE Xue-Ji,ZHONG Li-Ping,LIANG Zhen-Hai,FAN Cai-Mei and HAN Pei-De.Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions[J].Chinese Journal of Inorganic Chemistry,2013,29(12):2514-2520. |
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| Authors: | XIE Xue-Ji ZHONG Li-Ping LIANG Zhen-Hai FAN Cai-Mei and HAN Pei-De |
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| Institution: | College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China |
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| Abstract: | Ru-doped SnO2 semiconductor is a significant component of titanium based oxide acid-resistant anode. Using the first-principle method based on the density functional theory, crystal cells were built, which include SnO2 and variety proportions of Ru-doped SnO2, and electronic structures of Sn1-xRuxO2 semiconductor (x=0, 1/16, 1/12, 1/8, 1/6, 1/4, 1/2) were calculated after geometry optimization. Lattice parameters, electron density, band structure, and density of states are discussed. The results show that the corresponding lattice parameters reduce linearly with composition and the errors between calculated and experimental values of that are within 4%; in addition, the number of electrons filled at the bottom of the conduction band increases after doping, resulting in the strengthening of the conductivity of the solid solution after doping of Ru. The results provide a theoretical basis for the development and application of the Sn1-xRuxO2 solid solutions electrode. |
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| Keywords: | Ru-doped SnO2 first-principles semiconductor solid solutions electronic structure |
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