N吸附SrTiO₃(001)表面电子结构的第一性原理研究  

Investigation of Electronic Structures of SrTiO3(001) Surface with N Adsorption by First-Principles

作　　者：房丽敏 赵可沦 

机构地区：[1]广东省第二师范学院物理系,广东广州 [2]华南理工大学机械与汽车工程学院,广东广州 [3]珠海罗西尼表业有限公司,广东珠海

出　　处：《材料科学》2017年第1期8-18,共11页Material Sciences

基　　金：国家自然科学基金资助:钡锌铌系微波材料微观晶体缺陷与结构和性能相互作用的机理研究(No. 51172053)。

摘　　要：N掺杂SrTiO3材料已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N吸附SrTiO3(001)表面的原子构型、化学键特征和电子结构进行了计算研究并解释了In掺杂SrTiO3导电薄膜的相关实验现象。通过吸附能、置换能和态密度的比较分析发现,SrTiO3(001)表面吸附N原子的稳定性与N原子相对表面层的位置密切相关。It is well known that N doped SrTiO3 has been successfully used to develop semiconductor diodes in a blue-light region, transparent conductive films and perovskite-oxides hetero-junction optical- electric devices. The first-principles Plane-Wave PseudoPotential (PWPP) calculations have been performed to investigate the atomic configuration, chemical bond characteristics, and electronic structure of N atomic adsorption on SrTiO3(001) surface with the explanations of the related ex-periment phenomena in the present study. These results indicated that the stability of the ad-sorbed N on the surface depends on the relative position of N atom to the surface by analysis of adsorption energy, substitution energy and density of states.

关 键 词：吸附 表面 电子结构 原子构型 化学键特征 第一性原理 

分 类 号：O48[理学—固体物理]