School of physics, Georgia Institute of Technology, Atlanta, GA 30332-0430, USA.
J Phys Condens Matter. 2013 Apr 10;25(14):145501. doi: 10.1088/0953-8984/25/14/145501. Epub 2013 Mar 11.
Various surface passivations for silicon nanowires have previously been investigated to extend their stability and utility. However, the fundamental mechanisms by which such passivations alter the electronic properties of silicon nanowires have not been clearly understood thus far. In this work, we address this issue through first-principles calculations on fluorine, methyl and hydrogen passivated [110] and [111] silicon nanowires. Comparing these results, we explain how passivations may alter the electronic structure through quantum confinement and strain and demonstrate how silicon nanowires may be modelled by an infinite circular quantum well. We also discuss why [110] nanowires are more strongly influenced by their surface passivation than [111] nanowires.
先前已经有研究针对硅纳米线进行了各种表面钝化处理，以延长其稳定性和实用性。然而，到目前为止，人们还没有清楚地了解这些钝化处理是如何改变硅纳米线的电子性质的。在这项工作中，我们通过第一性原理计算研究了氟、甲基和氢钝化的[110]和[111]硅纳米线，以解决这个问题。通过比较这些结果，我们解释了钝化处理如何通过量子限制和应变来改变电子结构，并展示了如何通过无限圆形量子阱来模拟硅纳米线。我们还讨论了为什么[110]纳米线比[111]纳米线受表面钝化的影响更大。
