采用基于密度泛函理论的第一性原理的方法,对[100]方向镍间隙掺杂硅纳米线结构的稳定性和电子性质进行了计算。计算结果表明Ni原子更喜欢占据硅纳米线内部六角形间隙位置;掺杂体系费米能级附近的电子态密度来源于Ni3d态电子的贡献;同时发现不同构型的Ni掺杂硅纳米线,其带隙不同,且与未掺杂硅纳米线相比,带隙普遍减小。
The structural stability and electronic properties of interstitial Ni-doped silicon nanowires were investigated by first-principles calculations based on density functional theory.The results show that Ni can preferentially occupy hexagonal interstitial position in the interior of silicon nanowire.The density of state near Fermi level is derived from Ni 3d states.Moreover,different configurations of Ni-doped silicon nanowires have different band gaps,the band gap of interstitial Ni-doping in silicon nanowires are reduced.
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