We performed density functional theory based calculations on Si₆₀ cage and analyzed the effect the substitution of single Al or P atom. We have explored and compared various electronic properties of Si₆₀, Si₅₉Al and Si₅₉P cages. The density-of-state curves reveal that the substitution of Al (or P) creates additional energy level such that the frontier orbital gap is decreased, increasing its conductivity. The lower ionization energy of Si₅₉Al and higher electron affinity of Si₅₉P suggest the easy injection of holes and electrons, respectively. These findings clearly demonstrate that Si-nanoclusters mimic the properties of their bulk analogues.

中文翻译：

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Si ₆₀，Si ₅₉ Al和Si ₅₉ P半导体纳米笼的计算研究。

我们对Si ₆₀笼进行了基于密度泛函理论的计算，并分析了单个Al或P原子取代的影响。我们已经探索并比较了Si ₆₀，Si ₅₉ Al和Si ₅₉ P笼的各种电子性能。状态密度曲线表明，Al（或P）的取代产生了额外的能级，从而减小了前沿轨道间隙，从而提高了其电导率。Si ₅₉ Al的较低电离能和Si ₅₉ P的较高电子亲和力分别表明容易注入空穴和电子。这些发现清楚地表明，Si-纳米簇模仿其本体类似物的性质。