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中国物理学会期刊

硅中替位式和间隙式IB族杂质的电子态

CSTR: 32037.14.aps.37.1124

ELECTRONIC STATES OF SUBSTITUTIONAL AND INTERSTITIAL GROUP-IB IMPURITIES IN SILICON

CSTR: 32037.14.aps.37.1124
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  • 我们对硅中IB族杂质Cu,Ag和Au的单粒子电子结构用自洽的Xα-SW法作了计算。用集团XSi4Si′12和XSi10Si′16分别模拟替位式和四面体间隙式杂质X所局域微扰的硅晶体。这两类集团已广泛地得到采用,我们已经成功地用它研究硅中4d过渡金属杂质的性质。计算得到;替位杂质在带隙中导致一个t2能级,它几乎不具有d性质而是类悬挂键的。间隙杂质在带隙中导致一个a1能级,对于Si:Au,此能级位置接近导带底,轨道是非常离域的。此外,还得到一个位于价带底之下类s的超深能级。对硅中1B族杂质的电子性质的趋势作了详细讨论。

     

    The single-particle electronic states of group-IB impurities, Cu, Ag and Au, in silicon are calculated by use of the self-consistent field scattered-wave Xα method. The clusters XSi4Si'12 and XSi10Si'16, which have been used in some pioneer works and in our earlier successfully treatments of the 4d transition-metal impurities in silicon, are taken to simulate the silicon crystals locally perturbed by substitutional and tetrahedral interstitial group-IB impurities X, respectively. We find that the substitutional impurities introduce a t2 type level in the band gap. This state is by no means (d-lik, but rather mostly dangling bond-like on the silicon neighbors. The interstitial impurities introduce an a1 type level in the gap. In the case of Si:Au, this state is close to the bottom of conduction band and is rather delocalized. In addition, a hyperdeep s-like level just below the bottom of the valence band is obtained. The trends in the electronic properties of group-IB impurities in silicon have been discussed also.

     

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