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空位点缺陷对金刚石在高压下的电子结构和光学性质的影响

DOI: 10.11858/gywlxb.2013.06.002, PP. 802-806

Keywords: 高压,空位点缺陷,金刚石,第一性原理,电子结构,光学性质

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Abstract:

基于密度泛函理论框架下的平面波超软赝势方法,分别计算了255GPa压力下金刚石理想晶体以及含空位点缺陷晶体时的电子结构和光学性质。结果表明,在255GPa的冲击压力下,冲击诱导的空位点缺陷的存在使得在金刚石的能隙中出现了缺陷电子态;在可见光区390~570nm范围内产生了一定的光吸收,金刚石在该波段的光学透明性降低,但在可见光区的高波段金刚石却仍保持透明(其吸收系数仍为零);空位点缺陷的存在对反射谱和能量损失谱的影响相似,谱主峰均向短波方向微移,且峰值强度都略有降低。

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