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La/S共掺杂对锐钛矿相TiO2电子结构的影响
引用本文:郑树凯,吴国浩,刘磊,康健楠. La/S共掺杂对锐钛矿相TiO2电子结构的影响[J]. 中国科学(G辑), 2013, 0(3): 263-269
作者姓名:郑树凯  吴国浩  刘磊  康健楠
作者单位:[1]河北大学电子信息工程学院,保定071002 [2]河北大学计算材料研究中心,保定071002
基金项目:国家自然科学基金(批准号:61204079); 河北省教育厅科学研究计划(编号:Z2010119); 河北大学自然科学研究计划(编号:2007-110;2009-171)资助项目
摘    要:采用基于密度泛函理论的第一性原理对La/S共掺杂前后锐钛矿相TiO2的晶格参数、电荷布居以及电子结构进行了计算.结果表明:La/S共掺杂导致TiO2晶格膨胀并减小了锐钛矿相TiO2的禁带宽度,同时在TiO2禁带之内引入了局域态的杂质能级,这些杂质能级可以充当电子从价带到导带跃迁的"桥梁"以减小激发光子的能量从而提高太阳光的利用率.为实验上合成的La/S共掺杂TiO2可见光催化剂提供了一定的理论基础.

关 键 词:第一性原理  共掺杂  电子结构

Effects of La/S co-doping on the electronic structures of anatase TiO2
ZHENG ShuKai,WU GuoHao,LIU Lei KANG JianNan. Effects of La/S co-doping on the electronic structures of anatase TiO2[J]. , 2013, 0(3): 263-269
Authors:ZHENG ShuKai  WU GuoHao  LIU Lei KANG JianNan
Affiliation:1 College of Electronic & Informational Engineering, Hebei University, Baoding 071002, China 2 Research Center for Computational Materials, Hebei University, Baoding 071002, China
Abstract:The lattice parameters, charge populations and electronic structures of anatase TiO2 before and after La/S co-doping were calculated using first-principles based on the density functional theory. The results show that the La/S co-doping results in the expansion of the TiO2 lattice and decreases the width of the forbidden band of anatase TiO2 as well as introduces local impurity energy levels into the TiO2 forbidden band. These impurity energy levels can act as the "transitional bridge" for the electrons from the valence band to the conduction band, thereby decreases the exciting photons' energy and enhances the utilization of the solar light. This article will provide theoretical basis for the experimental synthesis of La/S co-doped TiO2 catalyst with visible light sensitiveness.
Keywords:first-principles   co-doping   electronic structure
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