Empirical molecular dynamic study of SiC(0001) surface reconstructions and bonded interfaces

• Published in: Journal of applied physics 2000-12, Vol.88 (12), p.7104-7109
• Main Authors: Koitzsch, C., Conrad, D., Scheerschmidt, K., Gösele, U.
• Format: Article
• Language: English
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.1328783

Empirical molecular dynamics simulations based on the Tersoff potential are carried out for SiC(0001) surfaces and bonded interfaces. It is demonstrated that such a classical interatomic potential is able to correctly describe SiC-4H (0001)3×3 and 3×3R30° surface reconstructions. The surprising accuracy of the empirical simulations compared to results of density functional methods as well as experiments is demonstrated not only by obtaining reasonable structural parameters, but also by the correct prediction of such intricate effects like buckling in the topmost carbon layer of the 3×3 surface and polymerization in the silicon wetting layer of the 3×3 reconstruction. Because of the established good applicability of the Tersoff potential the simulations are used to predict the formation of SiC interfaces to be generated by wafer bonding and so far experimentally unobserved. It is shown that the bond energy crucially depends on the local atomic structure at the interface. The resulting bond energies range from 0.56 up to 3.16 J/m2 depending on the initially prepared reconstruction and alignment of the surfaces.