标题:
In掺杂SrTiO3导电薄膜光学性质的第一性原理研究Investigation of Optical Properties of In-Doped SrTiO3 Conducting Films by First-Principles
作者:
房丽敏, 赵可沦
关键字:
第一性原理, 光学性质, 导电薄膜, 掺杂, 界面First-Principles, Optical Properties, Conducting Films, Doped, Interface
期刊名称:
《Material Sciences》, Vol.5 No.3, 2015-05-19
摘要:
p型掺杂SrTiO3材料成功用于研制蓝光波段发光二极管、高透明导电薄膜和钙钛矿氧化物光电子器件。本文采用第一性原理平面波赝势方法对In掺杂SrTiO3/MgO(001)界面体系的电子结构与光学性质进行了计算研究，系统分析了In原子相对界面位置及浓度的变化对其光学性质的影响，并解释了In掺杂SrTiO3导电薄膜的相关实验现象。研究发现，In掺杂SrTiO3/MgO(001)界面体系的光学性质，不仅与In原子相对界面的位置有关，并且与In原子浓度密切相关。It is well known that p-type doped SrTiO3 can successfully be applied in semiconductor diodes in a blue-light region, transparent conductive films and perovskite-oxides hetero-junction optical- electric devices. First-principles plane-wave pseudopotential (PWPP) calculations have been per-formed to investigate the electronic structure and optical properties of In-doped SrTiO3/MgO(001) interface system with the explanations of the related experiment phenomena. It is found that the optical properties of In doped SrTiO3/MgO(001) interface are dependent not only on the concen-tration of In atoms but also on the relative positions of the In atoms to the interface.