PbSe(001)表面特性的第一性原理研究  

The geometric and electronic properties of the PbSe(001) surface

作　　者：宋友林[1] 李铁盘[2] 马建新[1] 李金铭[2] 刘金海[2] 贾瑜[1] 

机构地区：[1]郑州大学物理工程学院和材料物理教育部重点实验室,河南郑州450052 [2]河南教育学院物理系,河南郑州450014

出　　处：《功能材料》2005年第9期1350-1353,共4页Journal of Functional Materials

基　　金：河南省自然科学基金资助项目(0311010700)

摘　　要：用第一性原理的密度泛函理论计算了PbSe(001)表面的几何结构和电子特性。计算结果表明:PbSe(001)表面几层原子出现明显的振荡弛豫现象,但没发生重构,第一、二原子间距减小,第二、三层原子间距增大,同时也发现表面层原子出现褶皱。该表面的直接带隙出现在X点,在导带底和价带顶附近出现4个表面共振态,另外两个表面态分别出现在-4.0eV附近和-11.5eV附近。The geometry and electronic properties of PbSe（001） surface was invesugated by using the density functioned theory method of first-principles. The calculated results show that the （001） surface of the semiconductor do not reconstruct but exhibit oscillatory geometric relaxation to some extent. The to-second layer distance contracts by 5.62% and the second -to-third layer distance expands by near 3.88% ,in addition,the surface shows a obvious regularity rumpling. The calculations also show the direct surface band gap of the PbSe （001） surface broadens at the X point. Some p characters and s characters surface resonance states appear mainly near the top of the valence band and the bottom of the conduction band.

关 键 词：密度泛函理论 表面几何结构 表面电子特性 PBSE 

分 类 号：TN304[电子电信—物理电子学]