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.
出处
《江西师范大学学报（自然科学版）》
CAS
北大核心
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
关键词
重构
氢钝化
铟吸附
吸附能
reconstruction
hydrogen-terminated
indium adsorption
adsorption energy
