首页 | 本学科首页   官方微博 | 高级检索  
     

锐钛矿(TiO2)半导体的氧空位浓度对导电性能影响的第一性原理计算
引用本文:侯清玉,张跃,陈粤,尚家香,谷景华. 锐钛矿(TiO2)半导体的氧空位浓度对导电性能影响的第一性原理计算[J]. 物理学报, 2008, 57(1): 438-442
作者姓名:侯清玉  张跃  陈粤  尚家香  谷景华
作者单位:北京航空航天大学材料科学与工程学院,北京 100083
基金项目:国家自然科学基金(批准号:50436040)资助的课题.
摘    要:基于低温重氧空位锐钛矿半导体的态密度计算,在同等条件下研究取不同大小模型的锐钛矿做适量浓度的氧空位存在,分别对进入导带的相对平均电子数和氧空位类杂质的散射迁移率进行计算,之后对电导率进行类比,发现锐钛矿半导体的导电性能对适量浓度低的氧空位有利可行得到了证明.同时,低温重氧空位的条件下,锐钛矿半导体的电导率不仅与氧空位浓度有关,而且和进入导带的平均电子数有关,和氧空位散射的电子迁移率有关的正确结论.关键词:锐钛矿半导体氧空位浓度电导率第一性原理计算

关 键 词:锐钛矿半导体  氧空位浓度  电导率  第一性原理计算
文章编号:1000-3290-(2008)01-0438-05
收稿时间:2007-03-11
修稿时间:2007-05-11

Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations
Hou Qing-Yu,Zhang Yue,Chen Yue,Shang Jia-Xiang,Gu Jing-Hua. Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations[J]. Acta Physica Sinica, 2008, 57(1): 438-442
Authors:Hou Qing-Yu  Zhang Yue  Chen Yue  Shang Jia-Xiang  Gu Jing-Hua
Abstract:Based on the density of stales calculation of the concentration of oxygen vacancy in anatase semi-conductor, the model of anatase with different sizes and proper concentrations of oxygen vacancy were studied under the same condition.It was found that the anatase with relatively low oxygen vacancy shows better electric conducting performance by comparison of the relative average number of electrons in the conduction band , mobility and conductivity. So we arive at the conclusion that the lower the concentration of oxygen the better anatase can be prepared with heavy doping, and under the conditions of low tempeature and heavy oxygen vacancy, the conductivity of anatase semi-conductor is closely related to the concentration of oxygen vacancies, average number of electrons in the conduction band and the conductivity caused by scattering of oxygen vacancies.
Keywords:anatase semi-conductor   concentration of oxygen vacancy   conductivity   first principles calculation
本文献已被 维普 万方数据 等数据库收录!
点击此处可从《物理学报》浏览原始摘要信息
点击此处可从《物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号