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

Empirical molecular dynamics simulations based on the Tersoff potential are carried out for SiC(0001) surfaces and bonded interfaces. It is demonstrat ed that such a classical interatomic potential is able to correctly describ e SiC-4H (0001)3x3 and root 3x root 3R30 degrees surface reconstructions. T he 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 pred iction of such intricate effects like buckling in the topmost carbon layer of the root 3x root3 surface and polymerization in the silicon wetting laye r of the 3x3 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 experimentall y unobserved. It is shown that the bond energy crucially depends on the loc al atomic structure at the interface. The resulting bond energies range fro m 0.56 up to 3.16 J/m(2) depending on the initially prepared reconstruction and alignment of the surfaces. (C) 2000 American Institute of Physics. [S0 021-8979(00)09001-6].