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

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.