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.
出处
《功能材料》
EI
CAS
CSCD
北大核心
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)
关键词
密度泛函理论
表面几何结构
表面电子特性
PBSE
density functional calculations
geometric structure of surface
electronic structure of surface
PbSe
