分子动力学模拟H原子与Si的表面相互作用  

Molecular dynamics study of interaction between the H atoms and Si surface

作　　者：柯川[1] 赵成利[2] 苟富均[3] 赵勇[1] 

机构地区：[1]西南交通大学超导与新能源研究开发中心,材料先进技术教育部重点实验室,成都610031 [2]贵州大学理学院,等离子体与器壁相互作用研究所,贵阳550025 [3]四川大学原子核科学技术研究所,辐射物理及技术教育部重点实验室,成都610064

出　　处：《物理学报》2013年第16期273-278,共6页Acta Physica Sinica

基　　金：国际热核聚变实验堆(ITER)计划专项(批准号:2009GB104006);贵州省优秀青年科技人才培养计划(批准号:700968101)资助的课题~~

摘　　要：通过分子动力学模拟了入射能量对H原子与晶Si表面相互作用的影响.通过模拟数据与实验数据的比较,得到H原子吸附率随入射量的增加呈先增加后趋于平衡的趋势.沉积的H原子在Si表面形成一层氢化非晶硅薄膜,刻蚀产物(H2,SiH2,SiH3和SiH4)对H原子吸附率趋于平衡有重要影响,并且也决定了样品的表面粗糙度.当入射能量为1eV时,样品表面粗糙度最小.随着入射能量的增加,氢化非晶硅薄膜中各成分(SiH,SiH2,SiH3)的量以及分布均有所变化.In this paper, molecular dynamics simulation is used to study the interactions between H atoms and the crystalline Si surface when H atoms bombard the Si surface in different incident energies. The results show that the adsorption rate of H atoms first increases and then reaches an equilibrium value with the increase of incident energy, which is consistent with the experimental results. The results also reveal that the H atoms are deposited on the Si surface, forming hydrogenated amorphous silicon film. The etching products （H2, SiH2, SiH3 and SiH4） influence the adsorption rate of H atoms, and determine the surface roughness of the hydrogenated amorphous silicon film. The surface roughness reaches a minimal value when the incident energy is 1 eV. However, both the yield and the distribution of the composition （SiH, SiH2, SiH3） in the hydrogenated amorphous silicon film change with the increase of incident energy.

关 键 词：分子动力学 吸附率 表面粗糙度 氢化非晶硅薄膜 

分 类 号：O562.4[理学—原子与分子物理]