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利用第一性原理方法,本文计算了B/N单掺杂SiNWs,以及含有表面悬挂键的B/N单掺杂硅纳米线的总能和电子结构,计算结果表明,悬挂键的出现会导致单原子掺杂失效.能带结构分析表明,B/N掺杂的H钝化的SiNWs表现出正常的p/n特性,而表面悬挂键(dangling binding,DB)的存在会导致P型(B原子)或者n型(N原子)掺杂失效;其失效的原因主要是因为表面悬挂键所引入的缺陷能级俘获了n型杂质(p型杂质)所带来的电子(空穴);利用小分子(SO_2)吸附饱和悬挂键可以起到激活杂质的作用,进而实现Si纳米线的有效掺杂.
Using the first-principles method, we calculated the total energy and electronic structure of B / N single-doped SiNWs and B / N single-doped silicon nanowires containing surface dangling bonds. The calculated results show that the appearance of dangling bonds leads to Uniaxial doping failed. Band structure analysis showed that the B / N-doped H-passivated SiNWs exhibited normal p / n properties, while the presence of dangling binding (DB) Atoms) or n-type (N atoms) doping failure; its failure is mainly due to surface defects caused by the dangling trapped n-type impurities (p-type impurities) Small molecules (SO_2) adsorption saturation dangling bonds can play the role of activating impurities, and then realize the effective doping Si nanowires.