采用第一性原理平面波赝势方法计算了SiO_2基质包埋不同尺寸纳米晶粒Si_3和Si_5的电子结构及光学性质.结果表明,随着包埋纳米晶粒尺寸的减小,包埋Si_3结构的带隙比包埋Si_5结构宽,但包埋Si_5结构对可见光区的吸收优于包埋Si_3结构.Si_3结构的第一个吸收峰在约3.9 eV处,Si_5结构的第一个吸收峰在约4.6 eV处.计算表明,Si纳米颗粒中Si原子数与包埋基质的分子数之比为45.46%是一种较好的结构参数,对可见光区吸收效果好.
The electronic structure and optical properties of Si_3 and Si_5 nanocrystals with different sizes embedded in SiO_2 have been investigated by first-principles pseudopotential plane-wave method. The results show the bandgap of Si_3 embeded structure is wider than Si_5 embeded structure, with the sizes of silicon nanocrystals embedded in SiO_2 decreasing, while the absorption efficiency of Si_5 embeded structure for visible light is better than Si_3 embeded structure. The first absorption peak of Si_3 embeded structure is at about 3.9 eV and Si_5 embeded structure is at about 4.6 eV. Calculation shows 45.46%, the proportion of the Si atoms of silicon nanocrystals to the molecular number of substrate, is a better structure parameters, which is good for the absorption efficiency of visible light at this ratio.
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