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对于含氢量较高的 a-Si :H,H原子间相互作用尽管比Si-Si,Si-H键作用小一个量级,但不容忽视.在此前提下,本文采用 CBLM方法(即 Cluster-Bethe-Lattice Method)计算了a-Si:H的声子态密度.计算所用的集团模型有氢原子饱和的硅空位(HSV)、断键模型(BB)及带有若干悬键的HSv. 计算结果表明,H-H非键作用导致了沈学础等发现的213cm~(-1)“准局域模”的出现,并使拉伸模(2000cm~(-1))和摇摆模(630cm~(-1))移动和展宽.用相同方法计算a-Si:F、a-Ge:H及a-Si:D的振动谱,得到了相类似的效应.
For the a-Si: H with higher hydrogen content, the interaction between H atoms, though smaller than the Si-Si and Si-H bonds, can be neglected. In this context, the CBLM method Bethe-Lattice Method). The cluster model used in the calculations includes hydrogen saturation (SiV), bond breaking model (BB) and HSv with several dangling bonds. The calculation results show that the non - bond HH results in the appearance of 213cm -1 quasi - local mode found by Shen Xue - zhen et al. The tensile mode (2000cm -1) and the swing mode (630cm ~ (- 1)). The same method was used to calculate the vibrational spectra of a-Si: F, a-Ge: H and a-Si: D, and a similar effect was obtained.