Simulative calculation of electronic structure of F-doped SnO2

摘要 采用基于密度泛函理论的平面波赝势方法对SnO2:F体系的电子结构进行了第一性原理模拟计算.用广义梯度近似方法优化SnO2:F体系的晶胞结构,计算了体系基态总能.通过确定F掺杂对O的优先替代位置,计算了SnO2:F的能带结构、态密度、分波态密度.分析了F掺杂对SnO2晶体的电子结构和晶体性质及光学吸收边的影响,从理论上得出光学吸收边发生蓝移.对不同掺杂量的体系电子结构进行了分析. 关键词: F掺杂 / SnO2 / 电子结构 / 态密度 Abstract The electronic structures of F-doped SnO2 are calculated by first principles based on density function theory. The cell structures of F-doped SnO2 are optimized and the result shows that the cell parameters remain unchanged after doping. It is found that there are two nonequivalent oxygen sites in the unit cell where one of corresponding oxygen atom will be preferentially replaced by F atoms. Then, the band structures, density of states, partial density of states of undoped and doped SnO2 are calculated using plane wave ultra-soft pseudo-potential method. The influence of F-doping on the electronic structure and properties of SnO2 crystal and the optical absorbtion edge are analyzed. Moreover, the effect of different doping concentration on the electronic structure has been further analyzed. Keywords: F-doping / SnO2 / electronic structure / density of states 作者及机构信息 徐 剑, 黄水平, 王占山, 鲁大学, 苑同锁 基金项目: 国家自然科学基金(批准号: 60544005)资助的课题. Authors and contacts 参考文献 施引文献