铟吸附氢钝化Si(100)表面的结构和稳定性研究  

The Investigation of the Structure and Stability of Indium Adsorption on Hydrogen-Terminated Si(100) Surfaces

作　　者：李玉山[1] 

机构地区：[1]菏泽学院物理系,山东菏泽274015

出　　处：《江西师范大学学报（自然科学版）》2010年第6期609-611,共3页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：山东省自然科学基金(Y2008A16);菏泽学院自然科学基金(XY08WL02;XY09WL02)资助项目

摘　　要：采用第一性原理理论研究了In吸附氢钝化的Si(100)面的结构和稳定性.对In原子吸附结构的计算表明不同的重构表面其吸附结构也是不同的:In在H/Si(100)-(2×1)面的吸附能高于In在H/Si(100)-(1×1)面的吸附能;由于氢原子对硅表面的钝化作用,使得In在Si衬底的外延生长被破坏,In原子易在衬底表面形成团簇.对In原子是否会向衬底扩散并与H原子发生交换的研究结果表明:In原子吸附于H/Si(100)表面比与H原子发生交换具有更稳定的能量.因此,在平衡条件下,In原子不会与H原子发生交换.The structure and stability of In adsorption on hydrogen-terminated Si（100） surface has been studied based upon ab-initio pseudo-potential calculations.For the indium adsorption sites on this surface,total energy optimizations show that the energetically favored structure is different for the respective reconstruction surface.The adsorption energy of In on Si（100）-（2×1） dihydride surface is higher than that on reconstructed Si（100）-（1×1） monohydride surface.In adsorption on a hydrogen-passivation Si（100） surface form small clusters of spherical shape and indicate a modified indium growth mode mediated by the hydrogen adlayer.Also,calculations suggest that formation of In-cluster on H/Si（100） surface is energetically favorable over In interdiffusion into the substrate layer and replace H atom sites.

关 键 词：重构 氢钝化 铟吸附 吸附能 

分 类 号：O469[理学—凝聚态物理]