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利用Keating模型计算了Si(1-x)Gex合金中Si—Si,Ge—Ge和Si—Ge三种振动模态的拉曼频移,计算分别获得Ge浓度为0.1,0.5和0.9时,Si—Ge的振动拉曼频移分别为402.75,413.39和388.15cm-1,这些结果与文献的实验结果符合,证明了Keating模型建立的关于原子振动模型是有效的,并可以利用拉伸压缩和相邻原子键之间弹性系数变化获得处于应变状态的拉曼光谱频率.利用Keating模型首次计算得到了非晶硅材料的单声子散射峰为477.029cm-1,与文献实验结果480.0cm-1相近,说明了非晶硅中原子的总体效果与晶体硅相比处于拉伸状态.
The Raman shift of Si-Si, Ge-Ge and Si-Ge in Si (1-x) Gex alloys was calculated by Keating model. The vibrational Raman shifts of -Ge are 402.75, 413.39 and 388.15 cm-1, respectively. These results are consistent with the experimental results in the literature. It is proved that the Keating model is valid for the atomic vibration model and can utilize the stretching compression and phase And the Raman spectrum frequency in the state of strain was obtained by the change of the elastic coefficient between neighboring atom bonds. The calculated monophone scattering peak of the amorphous silicon material was 477.029cm-1 calculated by Keating model for the first time, which is close to that of the literature experiment 480.0cm-1 , Indicating that the overall effect of atoms in amorphous silicon is in tension compared to crystalline silicon.