Abstract
We examine several different reconstructions of the β-SiC(100) surface by the ab initio Car-Parrinello method. Our results confirm that the lowest energy c(2 × 2) reconstructed surface consists of triply bonded carbon dimers in a bridging position between neighboring underlying silicon dimers. Added hydrogen atoms bond to the carbon dimers, resulting in a lengthened double-bonded dimer, and a larger separation for the underlying silicon dimers, although those Si bonds do not disappear. The most stable structure found for the (3 × 2) reconstructed surface with a 1 3 monolayer excess of silicon is an alternate dimer row structure rather than the added dimer row model proposed by others. The energetics of various surface reactions that may be involved in growth of SiC are discussed.
| Original language | English |
|---|---|
| Pages (from-to) | 265-275 |
| Number of pages | 11 |
| Journal | Surface Science |
| Volume | 330 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 20 Jun 1995 |
Bibliographical note
Funding Information: This work is supported in part by the Department of Energy under award number DE-FG06-91ER14224 and by the National Science Foundation under award number CHE-9217294. We would like to thank Jim Wiggs for his assistance with the parallel code that we used in this study and Daniel Faken for the excellent graphic tool, glman. Computer time was made available on a Paragon supercomputer by the San Diego Supercomputer Center.Other keywords
- Chemical vapor deposition
- Density functional calculations
- Epitaxy
- Hydrogen
- Low index single crystal surfaces
- Silicon carbide
- Surface energy
- Surface relaxation and reconstruction