| AVS 55th International Symposium & Exhibition | |
| Surface Science | Friday Sessions |
| Session SS+EM+NC-FrM |
| Session: | Semiconductor Surfaces |
| Presenter: | S.M. Casey, University of Nevada, Reno |
| Authors: | S.M. Casey, University of Nevada, Reno L.N. Adhikari, University of Nevada, Reno |
| Correspondent: | Click to Email |
The chemistry of the Si-rich β-SiC(100) surface has been studied using density functional theory (DFT) computational methods and small clusters to model the surface reactivity. Results for the reactions of the cluster models of the silicon carbide surface with ammonia and small alcohols and amines will be presented and the energetics compared to the corresponding pathways on the Si(100) surface. The computational results generally show that the silicon-rich silicon carbide surface exhibits stronger interactions with these types of adsorbates by 5-10 kJ/mol relative to the clean silicon surface. The major difference is that the silicon carbide surface has no closely bordering reactive silicon surface dimers, and, thus, the "intrinsic" reactivity of the silicon surface dimer can be examined without complicating multi-dimer reactions. The computational results will also be compared to experimental thermal desorption studies on these surfaces. The thermal desorption results are in general agreement with the DFT results.