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
DOI: 10.12677/MS.2017.71002, PDF, HTML, XML, 下载: 1,635  浏览: 2,659  国家自然科学基金支持
作者: 房丽敏：广东省第二师范学院物理系，广东 广州；赵可沦：华南理工大学机械与汽车工程学院，广东 广州
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；Adsorption； Surface； Electronic Structure； Atomic Configuration； Chemical Bond Characteristics； First-Principles
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。
Abstract: 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.
文章引用：房丽敏, 赵可沦. N吸附SrTiO3(001)表面电子结构的第一性原理研究[J]. 材料科学, 2017, 7(1): 8-18. http://dx.doi.org/10.12677/MS.2017.71002

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