摘要
本文用EHT方法对Si_(47)H_(60),原子团的电子态密度性质进行了多种情况下的计算分析,计算结果表明,非晶硅与单晶硅电子态密度谱的区别主要发生在B峰与C峰之间,而不是通常所认为的A峰与B峰之间,这与Hayes的XPS实验结果一致.据我们计算分析,得出产生这一区别的主要原因是键角和二面角无序,而不是以前人们所认为的键角的单一无序.
The electronic densities of state of Si_(47)H_(60) cluster in various cases have been calculated bythe EHT method.It is showed that the difference of the DOS spectrum between a-Si and c-Si largely occurs in the region between SP-like peak and P-like peak. It is believed that themain cause is the disorder of bond angle and dihedral angle.
关键词
非晶硅
电子态密度
EHT
Amorphous silicon
Density of electronic state
EHT
