中文摘要：

运用分子动力学方法模拟了不同基底温度下在硅（100）表面沉积生长氢化非晶硅薄膜的过程。Si-H体系的原子间相互作用采用Murty-Tersoff势计算。结果得到：随着基底温度的升高,a-Si∶H薄膜表面粗糙度降低,内部致密度提高,H原子、Si-H键和悬挂键密度均减少。进一步分析发现,粗糙度和致密度随基底温度变化的原因是基底温度升高增大了表面原子的扩散能力;而H原子和Si-H键等含量随基底温度升高而下降是因为高温下Si-H弱键更易断键导致。悬挂键密度随基底温度升高而降低则主要是由于内部原子的晶化率增大引起。

英文摘要：

Molecular dynamics simulations of hydrogenated amorphous silicon（a-Si∶ H） thin film growth on the crystal silicon（100） have been carried out.The atomic interaction in Si-H system is calculated by Murty-Tersoff potential.The results show that,as the substrate temperature increased,the surface roughness of a-Si∶ H thin films decreased and the inherent density increased.The contents of H,SiH and dangling bonds decreased with the substrate temperature increased.After further analysis,it is found that the variation of surface roughness and inherent density with substrate temperature is owing to the variation of atom diffusion coefficient.The reason of the contents of H atoms and Si-H bonds decline is that the bond of Si-H becomes weak at high substrate temperature.And the decrease of dangling bond density attributes to the higher crystallization rate at high substrate temperature.