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

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

Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations

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.