采用基于密度泛函理论的第一性原理计算软件Materials Studios 5.5的CASTEP软件包,分另计算了Ta2AlC的电子结构和光学结构,从电子结构角度分析光学性质的变化规律.从能带结构分析结果可知,Ta2AlC是电导体.结合Ta2AlC的电子结构可知,其介电常数峰值是由Tad和Cs的轨道间电子的跃迁产生的.Ta2 AlC在可见光区的反射率变化幅度小,说明它可以作为一种温度控制涂层材料.Ta2 AlC在紫外光区呈现出较大的反射率,说明它是一种潜在的防紫外线材料.
参考文献
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