高等学校化学学报

高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (05): 1050.doi: 10.3969/j.issn.0251-0790.2012.05.034

• 物理化学 • 上一篇    下一篇

Ti掺杂SnO2 半导体固溶体的第一性原理研究

贾金乾1, 解学佳1, 梁镇海1, 张小超1, 樊彩梅1, 韩培德2   

  1. 1. 太原理工大学化学化工学院, 太原 030024;
    2. 太原理工大学材料科学与工程学院, 太原 030024
  • 收稿日期:2011-10-12 出版日期:2012-05-10 发布日期:2012-05-10
  • 作者简介:梁镇海, 男, 博士, 教授, 博士生导师, 主要从事电极材料研究. E-mail: liangzhenh@sina.com
  • 基金资助:

    国家自然科学基金(批准号: 20771080, 21176168)资助.

First-principles Study of Ti-doped SnO2 Semiconductor Solid Solutions

JIA Jin-Qian1, XIE Xue-Jia1, LIANG Zhen-Hai1, ZHANG Xiao-Chao1, FAN Cai-Mei1, HAN Pei-De2   

  1. 1. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
    2. College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China
  • Received:2011-10-12 Online:2012-05-10 Published:2012-05-10

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摘要： Ti掺杂SnO2固溶体是钛基氧化物耐酸阳极的重要组成部分. 采用基于密度泛函理论的第一性原理对Sn1-xTixO2(x=0, 1/12, 1/8, 1/6, 1/4, 1/2, 3/4, 5/6)固溶体的电子结构进行计算, 分析了能带结构、 电子态密度和电荷密度以及晶格参数的变化. 结果表明, Ti掺入SnO2晶格后, 其晶格参数随组分增加近似呈直线降低, Ti-O键的共价性强于Sn-O键. 掺杂后带隙仍为直接带隙, 且随着掺杂比例的增加, 带隙逐渐减小. 当掺杂比例x=0.5时, 形成能达到最低值(-6.11 eV), 固溶体最稳定. 本文的计算结果为钛基氧化物电极材料的研究与开发提供了一定的理论依据.

关键词: 密度泛函理论, Sn1-xTixO2固溶体, 形成能, 电子结构

Abstract: Ti doping SnO2 solid solution is an important part of titanium based oxide proof-acid anode. Electronic structures of Sn1-xTixO2 solid solutions(x=0, 1/12, 1/8, 1/6, 1/4, 1/2, 3/4, 5/6) were investigated by first-principles calculations based on the density functional theory. The energy band structures, density of states and Mulliken charge population were analyzed. The results show that the corresponding lattice parameters reduce linearly with composition, Ti-O bond covalent nature is stronger than that of Sn-O bond, band gap is still direct band gap after doping, and the band gap gradually decreases with the increase of doping ratio. The Sn0.5Ti0.5O2 solid solution has the highest stability because of its minimum formation energy value of -6.11 eV. These results provide a theoretical basis for the study and development of titanium based oxide electrode materials.

Key words: Density functional theory, Sn1-xTixO2 solid solution, Formation energy, Electronic structure

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