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Title: | Atomic reconstruction and electron states at interfaces between 3C-SiC(111) and Si(110) |
Authors: | Abavare, Eric K. K. Iwata, Jun-Ichi Oshiyama, Atsushi |
Issue Date: | 2013 |
Abstract: | We report first-principles calculations that reveal atomic and electronic structures of interfaces consisting of
Si(110) face and 3C-SiC (111) face in which the lattices match apparently but the atomic densities in both
sides are different. We find two distinct interface structures in the total-energy difference of 4–5 meV per °A2
for both the Si-Si interface and the Si-C interface: The interface of sparse Si(110) and dense SiC(111) exhibits
bistability.We find that the stable and metastable structures are associated with vacant channels along a particular
direction which are stabilized by the existence of over-coordinated atoms (floating bonds). We reveal that the
coexistence of the floating bonds and the dangling bonds (under-coordinated atoms) and then the electron
transfer from the dangling- to the floating bonds are the microscopic mechanism of the stabilization of the
interface. We also find that atomic scale undulation mainly confined in the Si region also exists to stabilize the
interface. The calculated interface energies show that the Si-Si interface is energetically favorable compared with
the Si-C interface. Calculated energy bands exhibit semiconducting characteristics for all the stable andmetastable
interfaces. |
Description: | This article is available at DOI: 10.1103/PhysRevB.87.235321 |
URI: | 10.1103/PhysRevB.87.235321 http://hdl.handle.net/123456789/13551 |
Appears in Collections: | College of Science
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