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Ru掺杂SnO2半导体固溶体的电子结构研究

解学佳 ,  钟丽萍 ,  梁镇海 ,  樊彩梅 ,  韩培德

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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. doi: 10.3969/j.issn.1001-4861.2013.00.344 shu
Citation:  XIE Xue-Jia, ZHONG Li-Ping, LIANG Zhen-Hai, FAN Cai-Mei, HAN Pei-De. Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions[J]. Chinese Journal of Inorganic Chemistry, 2013, 29(12): 2514-2520. doi: 10.3969/j.issn.1001-4861.2013.00.344 shu

Ru掺杂SnO2半导体固溶体的电子结构研究

  • 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。 (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)

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。

English

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  • 收稿日期:  2013-01-16
  • 网络出版日期:  2013-05-21
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