Abstract
We have performed a theoretical ab initio study of the B and N impurities in hydrogen-passivated SiC nanowires (NWs). The calculations were performed within the density-functional theory, and using norm-conserving pseudopotentials to describe the electron-ion interactions. We have considered SiC nanowires growth along the [100] and [111] directions. For B-doped SiC NWs, our results indicate that the atomic relaxations around the impurity site play an important role to the energetic preference of B atoms occupying the Si sites at the NW surface. The formation of becomes energetically more favorable than only at the Si-rich condition. On the other hand, even at the Si-poor condition, the formation of is not expected to occur, being the energetically more favorable configuration. In particular for the C-coated SiC NW growth along the [100] direction and the SiC NW growth along the [111] direction, the atoms are energetically more stable at the inner sites of the NWs. Thus, indicating that in those systems the atoms do not segregate toward the NW surface.
1 More- Received 15 October 2008
DOI:https://doi.org/10.1103/PhysRevB.79.085427
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